{ "calculation_settings": { "optimizer": "LBFGS", "f_crit_relax": 0.05, "n_crit_relax": 999, "damping": 1.0, "save_step": 1, "chemical_bond_cutoff": 6.0, "catbench_version": "1.1.3", "constraint_mode": "fixatoms" }, "1_3561_11_rand11_H": { "reference": { "ads_eng": 0.42472813999998493, "star_tot_eng": -245.50294705, "Hstar_tot_eng": -248.55521891 }, "adsorbate_indices": [ 36 ], "single_calculation": { "ads_eng": -0.18502628026340062, "slab_tot_eng": -267.5894495719406, "adslab_tot_eng": -271.0515351245432 }, "0": { "ads_eng": -0.3209756695891315, "slab_tot_eng": -269.1249992707048, "adslab_tot_eng": -272.72481819377595, "slab_max_disp": 0.5945059320347029, "slab_pos_mae": 0.3410707537207212, "slab_pos_rmsd": 0.38497194996764333, "adslab_max_disp": 0.7623222127032125, "adslab_pos_mae": 0.3434810250213962, "adslab_pos_rmsd": 0.4005764800930961, "max_bond_change": 9.143763557485872, "substrate_displacement": 0.7623222127032125, "slab_energy_change": -1.535549698764214, "adslab_energy_change": -1.6732830692327525, "slab_time": 11.897381782531738, "adslab_time": 13.009540557861328, "slab_steps": 26, "adslab_steps": 28 }, "1": { "ads_eng": -0.3209756695891315, "slab_tot_eng": -269.1249992707048, "adslab_tot_eng": -272.72481819377595, "slab_max_disp": 0.5945059320347029, "slab_pos_mae": 0.3410707537207212, "slab_pos_rmsd": 0.38497194996764333, "adslab_max_disp": 0.7623222127032125, "adslab_pos_mae": 0.3434810250213962, "adslab_pos_rmsd": 0.4005764800930961, "max_bond_change": 9.143763557485872, "substrate_displacement": 0.7623222127032125, "slab_energy_change": -1.535549698764214, "adslab_energy_change": -1.6732830692327525, "slab_time": 11.7052640914917, "adslab_time": 13.105428695678711, "slab_steps": 26, "adslab_steps": 28 }, "2": { "ads_eng": -0.3209756695891315, "slab_tot_eng": -269.1249992707048, "adslab_tot_eng": -272.72481819377595, "slab_max_disp": 0.5945059320347029, "slab_pos_mae": 0.3410707537207212, "slab_pos_rmsd": 0.38497194996764333, "adslab_max_disp": 0.7623222127032125, "adslab_pos_mae": 0.3434810250213962, "adslab_pos_rmsd": 0.4005764800930961, "max_bond_change": 9.143763557485872, "substrate_displacement": 0.7623222127032125, "slab_energy_change": -1.535549698764214, "adslab_energy_change": -1.6732830692327525, "slab_time": 11.798898220062256, "adslab_time": 13.19655179977417, "slab_steps": 26, "adslab_steps": 28 }, "final": { "ads_eng_median": -0.3209756695891315, "median_num": 1, "slab_max_disp": 0.5945059320347029, "adslab_max_disp": 0.7623222127032125, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 35.40154409408569, "time_total_adslab": 39.31152105331421, "steps_total_slab": 78, "steps_total_adslab": 84, "step_weighted_atoms": 36.51851851851852, "time_per_step": 0.4611917601691352, "time_per_step_per_atom": 0.012628983290635548 } }, "72_2578_25_heur50_NH3": { "reference": { "ads_eng": -0.47037107500000275, "star_tot_eng": -694.7495292149999, "NH3star_tot_eng": -713.73390029 }, "adsorbate_indices": [ 108, 109, 110, 111 ], "single_calculation": { "ads_eng": -1.6295499697999958, "slab_tot_eng": -734.959732851051, "adslab_tot_eng": -754.6256571142064 }, "0": { "ads_eng": -2.095208196305066, "slab_tot_eng": -736.3516123432806, "adslab_tot_eng": -756.4983922106981, "slab_max_disp": 0.35597806036453644, "slab_pos_mae": 0.15517036263164377, "slab_pos_rmsd": 0.1726242688569192, "adslab_max_disp": 1.040396432043814, "adslab_pos_mae": 0.23121945795389828, "adslab_pos_rmsd": 0.29823869942005277, "max_bond_change": 11.358760575697262, "substrate_displacement": 1.040396432043814, "slab_energy_change": -1.391879492229691, "adslab_energy_change": -1.872735096491624, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 32, "adslab_steps": 102 }, "1": { "ads_eng": -2.0952082177228704, "slab_tot_eng": -736.3516123432806, "adslab_tot_eng": -756.4983922321159, "slab_max_disp": 0.35597806036453644, "slab_pos_mae": 0.15517036263164377, "slab_pos_rmsd": 0.1726242688569192, "adslab_max_disp": 1.0403964755349395, "adslab_pos_mae": 0.23121947180727936, "adslab_pos_rmsd": 0.2982387207117093, "max_bond_change": 11.358759061028046, "substrate_displacement": 1.0403964755349395, "slab_energy_change": -1.391879492229691, "adslab_energy_change": -0.41470742734361465, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 32, "adslab_steps": 102 }, "2": { "ads_eng": -2.095208204085452, "slab_tot_eng": -736.3516123432806, "adslab_tot_eng": -756.4983922184784, "slab_max_disp": 0.35597806036453644, "slab_pos_mae": 0.15517036263164377, "slab_pos_rmsd": 0.1726242688569192, "adslab_max_disp": 1.0403964302226898, "adslab_pos_mae": 0.2312194571095199, "adslab_pos_rmsd": 0.2982386977147141, "max_bond_change": 11.35876104331022, "substrate_displacement": 1.0403964302226898, "slab_energy_change": -1.391879492229691, "adslab_energy_change": -0.020986863574421477, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 32, "adslab_steps": 102 }, "final": { "ads_eng_median": -2.095208204085452, "median_num": 2, "slab_max_disp": 0.35597806036453644, "adslab_max_disp": 1.0403964755349395, "slab_seed_range": 0.0, "ads_seed_range": 2.141780441888841e-08, "ads_eng_seed_range": 2.141780441888841e-08, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "4_6702_1_rand49_C": { "reference": { "ads_eng": 0.28981966000000625, "star_tot_eng": -143.78661728, "Cstar_tot_eng": -150.77879762 }, "adsorbate_indices": [ 42 ], "single_calculation": { "ads_eng": -0.36413102836434064, "slab_tot_eng": -164.55374711879122, "adslab_tot_eng": -171.8068101416074 }, "0": { "ads_eng": -0.7692838019304702, "slab_tot_eng": -164.791506898868, "adslab_tot_eng": -172.45322943186932, "slab_max_disp": 0.286918928804395, "slab_pos_mae": 0.1595108368541106, "slab_pos_rmsd": 0.1745546475214212, "adslab_max_disp": 0.9263138530626623, "adslab_pos_mae": 0.27982459596928916, "adslab_pos_rmsd": 0.3653915344547014, "max_bond_change": 25.543561857408744, "substrate_displacement": 0.5368085094169687, "slab_energy_change": -0.23775978007677168, "adslab_energy_change": -0.6464192902619175, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 20, "adslab_steps": 61 }, "1": { "ads_eng": -0.7692838019304702, "slab_tot_eng": -164.791506898868, "adslab_tot_eng": -172.45322943186932, "slab_max_disp": 0.286918928804395, "slab_pos_mae": 0.1595108368541106, "slab_pos_rmsd": 0.1745546475214212, "adslab_max_disp": 0.9263138530626623, "adslab_pos_mae": 0.27982459596928916, "adslab_pos_rmsd": 0.3653915344547014, "max_bond_change": 25.543561857408744, "substrate_displacement": 0.5368085094169687, "slab_energy_change": -0.23775978007677168, "adslab_energy_change": -0.6464192902619175, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 20, "adslab_steps": 61 }, "2": { "ads_eng": -0.7692838019304702, "slab_tot_eng": -164.791506898868, "adslab_tot_eng": -172.45322943186932, "slab_max_disp": 0.286918928804395, "slab_pos_mae": 0.1595108368541106, "slab_pos_rmsd": 0.1745546475214212, "adslab_max_disp": 0.9263138530626623, "adslab_pos_mae": 0.27982459596928916, "adslab_pos_rmsd": 0.3653915344547014, "max_bond_change": 25.543561857408744, "substrate_displacement": 0.5368085094169687, "slab_energy_change": -0.23775978007677168, "adslab_energy_change": -0.6464192902619175, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 20, "adslab_steps": 61 }, "final": { "ads_eng_median": -0.7692838019304702, "median_num": 1, "slab_max_disp": 0.286918928804395, "adslab_max_disp": 0.9263138530626623, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "71_6147_9_rand65_NH2": { "reference": { "ads_eng": -1.7044566649999524, "star_tot_eng": -861.963928055, "NH2star_tot_eng": -878.70538472 }, "adsorbate_indices": [ 96, 97, 98 ], "single_calculation": { "ads_eng": -2.9693337325245466, "slab_tot_eng": -891.9250889681455, "adslab_tot_eng": -909.6537377216863 }, "0": { "ads_eng": -3.3206505753447573, "slab_tot_eng": -894.8004097964581, "adslab_tot_eng": -912.8937887894332, "slab_max_disp": 0.5996448519208777, "slab_pos_mae": 0.26760003083318773, "slab_pos_rmsd": 0.3017146383640469, "adslab_max_disp": 0.8957400525337458, "adslab_pos_mae": 0.2962227981766441, "adslab_pos_rmsd": 0.3533813023810162, "max_bond_change": 31.317554330286146, "substrate_displacement": 0.5964174915318525, "slab_energy_change": -2.875320828312624, "adslab_energy_change": -3.24005106774689, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 19, "adslab_steps": 50 }, "1": { "ads_eng": -3.3212874182235055, "slab_tot_eng": -894.8004097964581, "adslab_tot_eng": -912.8944256323119, "slab_max_disp": 0.5996448519208777, "slab_pos_mae": 0.26760003083318773, "slab_pos_rmsd": 0.3017146383640469, "adslab_max_disp": 0.9098897508618555, "adslab_pos_mae": 0.30225518130910656, "adslab_pos_rmsd": 0.36132661639570846, "max_bond_change": 31.321042677572063, "substrate_displacement": 0.6160742898472983, "slab_energy_change": -2.875320828312624, "adslab_energy_change": -3.2406879106256383, "slab_time": 19.322280883789062, "adslab_time": 53.50454592704773, "slab_steps": 18, "adslab_steps": 47 }, "2": { "ads_eng": -3.3212874182235055, "slab_tot_eng": -894.8004097964581, "adslab_tot_eng": -912.8944256323119, "slab_max_disp": 0.5996448519208777, "slab_pos_mae": 0.26760003083318773, "slab_pos_rmsd": 0.3017146383640469, "adslab_max_disp": 0.9098897508618555, "adslab_pos_mae": 0.30225518130910656, "adslab_pos_rmsd": 0.36132661639570846, "max_bond_change": 31.321042677572063, "substrate_displacement": 0.6160742898472983, "slab_energy_change": -2.875320828312624, "adslab_energy_change": -3.2406879106256383, "slab_time": 19.602293491363525, "adslab_time": 52.81333947181702, "slab_steps": 18, "adslab_steps": 47 }, "final": { "ads_eng_median": -3.3212874182235055, "median_num": 2, "slab_max_disp": 0.5996448519208777, "adslab_max_disp": 0.9098897508618555, "slab_seed_range": 0.0, "ads_seed_range": 0.0006368428787482117, "ads_eng_seed_range": 0.0006368428787482117, "time_total_slab": 38.92457437515259, "time_total_adslab": 106.31788539886475, "steps_total_slab": 36, "steps_total_adslab": 94, "step_weighted_atoms": 98.16923076923077, "time_per_step": 1.117249690569364, "time_per_step_per_atom": 0.011380854080396281 } }, "6_2493_12_rand35_CH": { "reference": { "ads_eng": -1.475044539999999, "star_tot_eng": -348.79364789, "CHstar_tot_eng": -361.02769243 }, "adsorbate_indices": [ 48, 49 ], "single_calculation": { "ads_eng": -2.1975069232589135, "slab_tot_eng": -366.03533725894465, "adslab_tot_eng": -378.39883544899453 }, "0": { "ads_eng": -2.23616353547078, "slab_tot_eng": -366.4435811703925, "adslab_tot_eng": -378.8510266904161, "slab_max_disp": 0.22920080122350744, "slab_pos_mae": 0.10740007823471343, "slab_pos_rmsd": 0.12151006588808315, "adslab_max_disp": 0.19494611627795685, "adslab_pos_mae": 0.0985296657626404, "adslab_pos_rmsd": 0.10663005964131793, "max_bond_change": 7.521379538455561, "substrate_displacement": 0.19494611627795685, "slab_energy_change": -0.40824391144786887, "adslab_energy_change": -0.4521912414215876, "slab_time": 7.986403942108154, "adslab_time": 9.706286907196045, "slab_steps": 18, "adslab_steps": 21 }, "1": { "ads_eng": -2.23616353547078, "slab_tot_eng": -366.4435811703925, "adslab_tot_eng": -378.8510266904161, "slab_max_disp": 0.22920080122350744, "slab_pos_mae": 0.10740007823471343, "slab_pos_rmsd": 0.12151006588808315, "adslab_max_disp": 0.19494611627795685, "adslab_pos_mae": 0.0985296657626404, "adslab_pos_rmsd": 0.10663005964131793, "max_bond_change": 7.521379538455561, "substrate_displacement": 0.19494611627795685, "slab_energy_change": -0.40824391144786887, "adslab_energy_change": -0.4521912414215876, "slab_time": 8.08142352104187, "adslab_time": 9.392492771148682, "slab_steps": 18, "adslab_steps": 21 }, "2": { "ads_eng": -2.23616353547078, "slab_tot_eng": -366.4435811703925, "adslab_tot_eng": -378.8510266904161, "slab_max_disp": 0.22920080122350744, "slab_pos_mae": 0.10740007823471343, "slab_pos_rmsd": 0.12151006588808315, "adslab_max_disp": 0.19494611627795685, "adslab_pos_mae": 0.0985296657626404, "adslab_pos_rmsd": 0.10663005964131793, "max_bond_change": 7.521379538455561, "substrate_displacement": 0.19494611627795685, "slab_energy_change": -0.40824391144786887, "adslab_energy_change": -0.4521912414215876, "slab_time": 7.80982780456543, "adslab_time": 9.088752031326294, "slab_steps": 18, "adslab_steps": 21 }, "final": { "ads_eng_median": -2.23616353547078, "median_num": 1, "slab_max_disp": 0.22920080122350744, "adslab_max_disp": 0.19494611627795685, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 23.877655267715454, "time_total_adslab": 28.18753170967102, "steps_total_slab": 54, "steps_total_adslab": 63, "step_weighted_atoms": 49.07692307692308, "time_per_step": 0.4450015980973203, "time_per_step_per_atom": 0.009067430682233799 } }, "14_1662_2_rand24_CH2OH": { "reference": { "ads_eng": 0.0337018000000171, "star_tot_eng": -377.96536103000005, "CH2OHstar_tot_eng": -402.84865923 }, "adsorbate_indices": [ 96, 97, 98, 99, 100 ], "single_calculation": { "ads_eng": -1.771980098543338, "slab_tot_eng": -412.55049572345075, "adslab_tot_eng": -438.5364004555134 }, "0": { "ads_eng": -1.824285061686851, "slab_tot_eng": -413.45658517669114, "adslab_tot_eng": -439.50363925699924, "slab_max_disp": 0.3072124977782705, "slab_pos_mae": 0.23483449774834264, "slab_pos_rmsd": 0.2424654573366637, "adslab_max_disp": 0.39660258133353427, "adslab_pos_mae": 0.2425112016576043, "adslab_pos_rmsd": 0.25332960179322034, "max_bond_change": 5.537583354904742, "substrate_displacement": 0.346899342648543, "slab_energy_change": -0.9060894532403836, "adslab_energy_change": -0.9672388014858484, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 29, "adslab_steps": 54 }, "1": { "ads_eng": -1.824285061686851, "slab_tot_eng": -413.45658517669114, "adslab_tot_eng": -439.50363925699924, "slab_max_disp": 0.3072124977782705, "slab_pos_mae": 0.23483449774834264, "slab_pos_rmsd": 0.2424654573366637, "adslab_max_disp": 0.39660258133353427, "adslab_pos_mae": 0.2425112016576043, "adslab_pos_rmsd": 0.25332960179322034, "max_bond_change": 5.537583354904742, "substrate_displacement": 0.346899342648543, "slab_energy_change": -0.9060894532403836, "adslab_energy_change": -0.9672388014858484, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 29, "adslab_steps": 54 }, "2": { "ads_eng": -1.824285061686851, "slab_tot_eng": -413.45658517669114, "adslab_tot_eng": -439.50363925699924, "slab_max_disp": 0.3072124977782705, "slab_pos_mae": 0.23483449774834264, "slab_pos_rmsd": 0.2424654573366637, "adslab_max_disp": 0.39660258133353427, "adslab_pos_mae": 0.2425112016576043, "adslab_pos_rmsd": 0.25332960179322034, "max_bond_change": 5.537583354904742, "substrate_displacement": 0.346899342648543, "slab_energy_change": -0.9060894532403836, "adslab_energy_change": -0.9672388014858484, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 29, "adslab_steps": 54 }, "final": { "ads_eng_median": -1.824285061686851, "median_num": 1, "slab_max_disp": 0.3072124977782705, "adslab_max_disp": 0.39660258133353427, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "71_5928_57_heur85_NH2": { "reference": { "ads_eng": 0.8600831749999998, "star_tot_eng": -786.827466215, "NH2star_tot_eng": -801.00438304 }, "adsorbate_indices": [ 130, 131, 132 ], "single_calculation": { "ads_eng": 0.00590386671080978, "slab_tot_eng": -842.6933428145504, "adslab_tot_eng": -857.4467539688559 }, "0": { "ads_eng": -0.06259060330205557, "slab_tot_eng": -843.1643123503452, "adslab_tot_eng": -857.9996313712776, "slab_max_disp": 0.3228416333890706, "slab_pos_mae": 0.09901073484463505, "slab_pos_rmsd": 0.1193362428083759, "adslab_max_disp": 0.34987202289715225, "adslab_pos_mae": 0.11800949609521219, "adslab_pos_rmsd": 0.14204049361634002, "max_bond_change": 27.781568489230462, "substrate_displacement": 0.34987202289715225, "slab_energy_change": -0.4709695357947794, "adslab_energy_change": -0.5528774024217, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 21, "adslab_steps": 42 }, "1": { "ads_eng": -0.06259060330205557, "slab_tot_eng": -843.1643123503452, "adslab_tot_eng": -857.9996313712776, "slab_max_disp": 0.3228416333890706, "slab_pos_mae": 0.09901073484463505, "slab_pos_rmsd": 0.1193362428083759, "adslab_max_disp": 0.34987202289715225, "adslab_pos_mae": 0.11800949609521219, "adslab_pos_rmsd": 0.14204049361634002, "max_bond_change": 27.781568489230462, "substrate_displacement": 0.34987202289715225, "slab_energy_change": -0.4709695357947794, "adslab_energy_change": -0.5528774024217, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 21, "adslab_steps": 42 }, "2": { "ads_eng": -0.06259060330205557, "slab_tot_eng": -843.1643123503452, "adslab_tot_eng": -857.9996313712776, "slab_max_disp": 0.3228416333890706, "slab_pos_mae": 0.09901073484463505, "slab_pos_rmsd": 0.1193362428083759, "adslab_max_disp": 0.34987202289715225, "adslab_pos_mae": 0.11800949609521219, "adslab_pos_rmsd": 0.14204049361634002, "max_bond_change": 27.781568489230462, "substrate_displacement": 0.34987202289715225, "slab_energy_change": -0.4709695357947794, "adslab_energy_change": -0.5528774024217, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 21, "adslab_steps": 42 }, "final": { "ads_eng_median": -0.06259060330205557, "median_num": 1, "slab_max_disp": 0.3228416333890706, "adslab_max_disp": 0.34987202289715225, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "41_2357_105_rand35_COCH2OH": { "reference": { "ads_eng": -3.3639912300000105, "star_tot_eng": -393.74054602999996, "COCH2OHstar_tot_eng": -436.50753726 }, "adsorbate_indices": [ 57, 58, 59, 60, 61, 62, 63 ], "single_calculation": { "ads_eng": -0.01331479092476684, "slab_tot_eng": -442.36802735204117, "adslab_tot_eng": -480.978013592987 }, "0": { "ads_eng": -2.813520338524768, "slab_tot_eng": -443.9056268114283, "adslab_tot_eng": -485.3281554267496, "slab_max_disp": 0.4778787851855047, "slab_pos_mae": 0.23967796803061742, "slab_pos_rmsd": 0.2801060777754732, "adslab_max_disp": 4.1996919369411705, "adslab_pos_mae": 1.0091958996223478, "adslab_pos_rmsd": 1.577350791090779, "max_bond_change": 134.6838839950581, "substrate_displacement": 0.5457935123925008, "slab_energy_change": -1.5375994593871383, "adslab_energy_change": -0.0016339999820047524, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 17, "adslab_steps": 290 }, "1": { "ads_eng": -2.813520338524768, "slab_tot_eng": -443.9056268114283, "adslab_tot_eng": -485.3281554267496, "slab_max_disp": 0.4778787851855047, "slab_pos_mae": 0.23967796803061742, "slab_pos_rmsd": 0.2801060777754732, "adslab_max_disp": 4.1996919369411705, "adslab_pos_mae": 1.0091958996223478, "adslab_pos_rmsd": 1.577350791090779, "max_bond_change": 134.6838839950581, "substrate_displacement": 0.5457935123925008, "slab_energy_change": -1.5375994593871383, "adslab_energy_change": -0.0016339999820047524, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 17, "adslab_steps": 290 }, "2": { "ads_eng": -2.813520338524768, "slab_tot_eng": -443.9056268114283, "adslab_tot_eng": -485.3281554267496, "slab_max_disp": 0.4778787851855047, "slab_pos_mae": 0.23967796803061742, "slab_pos_rmsd": 0.2801060777754732, "adslab_max_disp": 4.1996919369411705, "adslab_pos_mae": 1.0091958996223478, "adslab_pos_rmsd": 1.577350791090779, "max_bond_change": 134.6838839950581, "substrate_displacement": 0.5457935123925008, "slab_energy_change": -1.5375994593871383, "adslab_energy_change": -0.0016339999820047524, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 17, "adslab_steps": 290 }, "final": { "ads_eng_median": -2.813520338524768, "median_num": 1, "slab_max_disp": 0.4778787851855047, "adslab_max_disp": 4.1996919369411705, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "71_2672_19_rand12_NH2": { "reference": { "ads_eng": -0.0778037149999875, "star_tot_eng": -162.120914065, "NH2star_tot_eng": -177.23571778 }, "adsorbate_indices": [ 56, 57, 58 ], "single_calculation": { "ads_eng": -0.10822227890975, "slab_tot_eng": -180.51331319048626, "adslab_tot_eng": -195.38085049041223 }, "0": { "ads_eng": -0.08714584454153851, "slab_tot_eng": -180.75846779752365, "adslab_tot_eng": -195.61834205969544, "slab_max_disp": 0.45237527178985754, "slab_pos_mae": 0.1442275155135912, "slab_pos_rmsd": 0.18804870775598007, "adslab_max_disp": 0.43369893551524197, "adslab_pos_mae": 0.11944946740963273, "adslab_pos_rmsd": 0.1587575996213999, "max_bond_change": 3.104410145893564, "substrate_displacement": 0.43369893551524197, "slab_energy_change": -0.24515460703739222, "adslab_energy_change": -0.23749156928320758, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 22, "adslab_steps": 28 }, "1": { "ads_eng": -0.08714584454153851, "slab_tot_eng": -180.75846779752365, "adslab_tot_eng": -195.61834205969544, "slab_max_disp": 0.45237527178985754, "slab_pos_mae": 0.1442275155135912, "slab_pos_rmsd": 0.18804870775598007, "adslab_max_disp": 0.43369893551524197, "adslab_pos_mae": 0.11944946740963273, "adslab_pos_rmsd": 0.1587575996213999, "max_bond_change": 3.104410145893564, "substrate_displacement": 0.43369893551524197, "slab_energy_change": -0.24515460703739222, "adslab_energy_change": -0.23749156928320758, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 22, "adslab_steps": 28 }, "2": { "ads_eng": -0.08714584454153851, "slab_tot_eng": -180.75846779752365, "adslab_tot_eng": -195.61834205969544, "slab_max_disp": 0.45237527178985754, "slab_pos_mae": 0.1442275155135912, "slab_pos_rmsd": 0.18804870775598007, "adslab_max_disp": 0.43369893551524197, "adslab_pos_mae": 0.11944946740963273, "adslab_pos_rmsd": 0.1587575996213999, "max_bond_change": 3.104410145893564, "substrate_displacement": 0.43369893551524197, "slab_energy_change": -0.24515460703739222, "adslab_energy_change": -0.23749156928320758, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 22, "adslab_steps": 28 }, "final": { "ads_eng_median": -0.08714584454153851, "median_num": 1, "slab_max_disp": 0.45237527178985754, "adslab_max_disp": 0.43369893551524197, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "17_2568_4_heur145_CC": { "reference": { "ads_eng": -3.5199309399999947, "star_tot_eng": -251.17920536, "CCstar_tot_eng": -269.2631363 }, "adsorbate_indices": [ 64, 65 ], "single_calculation": { "ads_eng": -4.102031899046494, "slab_tot_eng": -283.00128810353203, "adslab_tot_eng": -300.8811839914822 }, "0": { "ads_eng": -4.632358503365708, "slab_tot_eng": -283.1183930925105, "adslab_tot_eng": -301.53562905801783, "slab_max_disp": 0.0968511533301518, "slab_pos_mae": 0.055185231655807125, "slab_pos_rmsd": 0.06108001109135509, "adslab_max_disp": 0.5981105409483528, "adslab_pos_mae": 0.13079297743905144, "adslab_pos_rmsd": 0.172067694174888, "max_bond_change": 21.545843502591033, "substrate_displacement": 0.16648765230718615, "slab_energy_change": -0.1171049889784399, "adslab_energy_change": -0.6544450665356294, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 8, "adslab_steps": 32 }, "1": { "ads_eng": -4.632358503365708, "slab_tot_eng": -283.1183930925105, "adslab_tot_eng": -301.53562905801783, "slab_max_disp": 0.0968511533301518, "slab_pos_mae": 0.055185231655807125, "slab_pos_rmsd": 0.06108001109135509, "adslab_max_disp": 0.5981105409483528, "adslab_pos_mae": 0.13079297743905144, "adslab_pos_rmsd": 0.172067694174888, "max_bond_change": 21.545843502591033, "substrate_displacement": 0.16648765230718615, "slab_energy_change": -0.1171049889784399, "adslab_energy_change": -0.6544450665356294, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 8, "adslab_steps": 32 }, "2": { "ads_eng": -4.632358503365708, "slab_tot_eng": -283.1183930925105, "adslab_tot_eng": -301.53562905801783, "slab_max_disp": 0.0968511533301518, "slab_pos_mae": 0.055185231655807125, "slab_pos_rmsd": 0.06108001109135509, "adslab_max_disp": 0.5981105409483528, "adslab_pos_mae": 0.13079297743905144, "adslab_pos_rmsd": 0.172067694174888, "max_bond_change": 21.545843502591033, "substrate_displacement": 0.16648765230718615, "slab_energy_change": -0.1171049889784399, "adslab_energy_change": -0.6544450665356294, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 8, "adslab_steps": 32 }, "final": { "ads_eng_median": -4.632358503365708, "median_num": 1, "slab_max_disp": 0.0968511533301518, "adslab_max_disp": 0.5981105409483528, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "15_159_1_rand45_CH4": { "reference": { "ads_eng": -2.8050084500000025, "star_tot_eng": -168.32646157, "CH4star_tot_eng": -192.32147002 }, "adsorbate_indices": [ 30, 31, 32, 33, 34 ], "single_calculation": { "ads_eng": -3.893611369238272, "slab_tot_eng": -181.43996079154186, "adslab_tot_eng": -205.33074124458875 }, "0": { "ads_eng": -4.312890343015994, "slab_tot_eng": -181.56201240900475, "adslab_tot_eng": -205.8827144970196, "slab_max_disp": 0.12557535952117702, "slab_pos_mae": 0.0899445251999189, "slab_pos_rmsd": 0.09513180944151575, "adslab_max_disp": 1.9630314518875163, "adslab_pos_mae": 0.5672360838250653, "adslab_pos_rmsd": 0.905716019129772, "max_bond_change": 35.608682431696764, "substrate_displacement": 0.1533956049867453, "slab_energy_change": -0.12205161746288695, "adslab_energy_change": -0.5519732524308552, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 6, "adslab_steps": 187 }, "1": { "ads_eng": -4.312890343015994, "slab_tot_eng": -181.56201240900475, "adslab_tot_eng": -205.8827144970196, "slab_max_disp": 0.12557535952117702, "slab_pos_mae": 0.0899445251999189, "slab_pos_rmsd": 0.09513180944151575, "adslab_max_disp": 1.9630314518875163, "adslab_pos_mae": 0.5672360838250653, "adslab_pos_rmsd": 0.905716019129772, "max_bond_change": 35.608682431696764, "substrate_displacement": 0.1533956049867453, "slab_energy_change": -0.12205161746288695, "adslab_energy_change": -0.5519732524308552, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 6, "adslab_steps": 187 }, "2": { "ads_eng": -4.312890343015994, "slab_tot_eng": -181.56201240900475, "adslab_tot_eng": -205.8827144970196, "slab_max_disp": 0.12557535952117702, "slab_pos_mae": 0.0899445251999189, "slab_pos_rmsd": 0.09513180944151575, "adslab_max_disp": 1.9630314518875163, "adslab_pos_mae": 0.5672360838250653, "adslab_pos_rmsd": 0.905716019129772, "max_bond_change": 35.608682431696764, "substrate_displacement": 0.1533956049867453, "slab_energy_change": -0.12205161746288695, "adslab_energy_change": -0.5519732524308552, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 6, "adslab_steps": 187 }, "final": { "ads_eng_median": -4.312890343015994, "median_num": 1, "slab_max_disp": 0.12557535952117702, "adslab_max_disp": 1.9630314518875163, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "8_688_6_rand16_COH": { "reference": { "ads_eng": -1.2357969100000332, "star_tot_eng": -444.85058635999997, "COHstar_tot_eng": -464.04938327 }, "adsorbate_indices": [ 72, 73, 74 ], "single_calculation": { "ads_eng": -2.337321271476526, "slab_tot_eng": -487.08043487317923, "adslab_tot_eng": -507.0775622334967 }, "0": { "ads_eng": -2.4402259365318173, "slab_tot_eng": -487.55252795895115, "adslab_tot_eng": -507.6578364071402, "slab_max_disp": 0.14442830271329554, "slab_pos_mae": 0.09492454625775608, "slab_pos_rmsd": 0.10548019805674831, "adslab_max_disp": 0.23920876984446737, "adslab_pos_mae": 0.11190312877566025, "adslab_pos_rmsd": 0.12505112780101532, "max_bond_change": 6.154017295793228, "substrate_displacement": 0.17879695384223526, "slab_energy_change": -0.4720930857719168, "adslab_energy_change": -0.580274173643545, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 15, "adslab_steps": 24 }, "1": { "ads_eng": -2.4402259365318173, "slab_tot_eng": -487.55252795895115, "adslab_tot_eng": -507.6578364071402, "slab_max_disp": 0.14442830271329554, "slab_pos_mae": 0.09492454625775608, "slab_pos_rmsd": 0.10548019805674831, "adslab_max_disp": 0.23920876984446737, "adslab_pos_mae": 0.11190312877566025, "adslab_pos_rmsd": 0.12505112780101532, "max_bond_change": 6.154017295793228, "substrate_displacement": 0.17879695384223526, "slab_energy_change": -0.4720930857719168, "adslab_energy_change": -0.580274173643545, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 15, "adslab_steps": 24 }, "2": { "ads_eng": -2.4402259365318173, "slab_tot_eng": -487.55252795895115, "adslab_tot_eng": -507.6578364071402, "slab_max_disp": 0.14442830271329554, "slab_pos_mae": 0.09492454625775608, "slab_pos_rmsd": 0.10548019805674831, "adslab_max_disp": 0.23920876984446737, "adslab_pos_mae": 0.11190312877566025, "adslab_pos_rmsd": 0.12505112780101532, "max_bond_change": 6.154017295793228, "substrate_displacement": 0.17879695384223526, "slab_energy_change": -0.4720930857719168, "adslab_energy_change": -0.580274173643545, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 15, "adslab_steps": 24 }, "final": { "ads_eng_median": -2.4402259365318173, "median_num": 1, "slab_max_disp": 0.14442830271329554, "adslab_max_disp": 0.23920876984446737, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "45_6841_57_heur6_COHCH3": { "reference": { "ads_eng": -2.776096069999994, "star_tot_eng": -1243.88134291, "COHCH3star_tot_eng": -1282.33343898 }, "adsorbate_indices": [ 162, 163, 164, 165, 166, 167, 168 ], "single_calculation": { "ads_eng": -4.118793593779856, "slab_tot_eng": -1344.1689562372185, "adslab_tot_eng": -1382.6676657313085 }, "0": { "ads_eng": -4.049156777381086, "slab_tot_eng": -1347.706825810485, "adslab_tot_eng": -1386.1500335910403, "slab_max_disp": 0.6818287599254186, "slab_pos_mae": 0.21400217394071536, "slab_pos_rmsd": 0.29223766598197254, "adslab_max_disp": 1.2956957511192455, "adslab_pos_mae": 0.26637821864150907, "adslab_pos_rmsd": 0.40834598375306647, "max_bond_change": 45.53017520721197, "substrate_displacement": 0.615620827648205, "slab_energy_change": -0.0018931376250748144, "adslab_energy_change": -0.00378255931309468, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 29, "adslab_steps": 83 }, "1": { "ads_eng": -4.049156777381086, "slab_tot_eng": -1347.706825810485, "adslab_tot_eng": -1386.1500335910403, "slab_max_disp": 0.6818287599254186, "slab_pos_mae": 0.21400217394071536, "slab_pos_rmsd": 0.29223766598197254, "adslab_max_disp": 1.2956957511192455, "adslab_pos_mae": 0.26637821864150907, "adslab_pos_rmsd": 0.40834598375306647, "max_bond_change": 45.53017520721197, "substrate_displacement": 0.615620827648205, "slab_energy_change": -0.0018931376250748144, "adslab_energy_change": -0.00378255931309468, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 29, "adslab_steps": 83 }, "2": { "ads_eng": -4.049156777381086, "slab_tot_eng": -1347.706825810485, "adslab_tot_eng": -1386.1500335910403, "slab_max_disp": 0.6818287599254186, "slab_pos_mae": 0.21400217394071536, "slab_pos_rmsd": 0.29223766598197254, "adslab_max_disp": 1.2956957511192455, "adslab_pos_mae": 0.26637821864150907, "adslab_pos_rmsd": 0.40834598375306647, "max_bond_change": 45.53017520721197, "substrate_displacement": 0.615620827648205, "slab_energy_change": -0.0018931376250748144, "adslab_energy_change": -0.00378255931309468, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 29, "adslab_steps": 83 }, "final": { "ads_eng_median": -4.049156777381086, "median_num": 1, "slab_max_disp": 0.6818287599254186, "adslab_max_disp": 1.2956957511192455, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "6_7776_49_rand10_CH": { "reference": { "ads_eng": -0.6801949599999944, "star_tot_eng": -352.70117256, "CHstar_tot_eng": -364.14036752 }, "adsorbate_indices": [ 72, 73 ], "single_calculation": { "ads_eng": -2.527104605525551, "slab_tot_eng": -397.7887092910726, "adslab_tot_eng": -410.48180516338914 }, "0": { "ads_eng": -2.81124849530795, "slab_tot_eng": -398.30881973633404, "adslab_tot_eng": -411.2913502161948, "slab_max_disp": 0.3910413143057832, "slab_pos_mae": 0.2290380163181399, "slab_pos_rmsd": 0.2529433385313259, "adslab_max_disp": 0.419314708925133, "adslab_pos_mae": 0.23762081982567676, "adslab_pos_rmsd": 0.26070366804205386, "max_bond_change": 12.437437040944568, "substrate_displacement": 0.40754975642759084, "slab_energy_change": -0.5201104452614231, "adslab_energy_change": -0.8095450528056745, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 25, "adslab_steps": 43 }, "1": { "ads_eng": -2.81124849530795, "slab_tot_eng": -398.30881973633404, "adslab_tot_eng": -411.2913502161948, "slab_max_disp": 0.3910413143057832, "slab_pos_mae": 0.2290380163181399, "slab_pos_rmsd": 0.2529433385313259, "adslab_max_disp": 0.419314708925133, "adslab_pos_mae": 0.23762081982567676, "adslab_pos_rmsd": 0.26070366804205386, "max_bond_change": 12.437437040944568, "substrate_displacement": 0.40754975642759084, "slab_energy_change": -0.5201104452614231, "adslab_energy_change": -0.8095450528056745, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 25, "adslab_steps": 43 }, "2": { "ads_eng": -2.81124849530795, "slab_tot_eng": -398.30881973633404, "adslab_tot_eng": -411.2913502161948, "slab_max_disp": 0.3910413143057832, "slab_pos_mae": 0.2290380163181399, "slab_pos_rmsd": 0.2529433385313259, "adslab_max_disp": 0.419314708925133, "adslab_pos_mae": 0.23762081982567676, "adslab_pos_rmsd": 0.26070366804205386, "max_bond_change": 12.437437040944568, "substrate_displacement": 0.40754975642759084, "slab_energy_change": -0.5201104452614231, "adslab_energy_change": -0.8095450528056745, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 25, "adslab_steps": 43 }, "final": { "ads_eng_median": -2.81124849530795, "median_num": 1, "slab_max_disp": 0.3910413143057832, "adslab_max_disp": 0.419314708925133, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "9_1365_11_rand10_CH2": { "reference": { "ads_eng": -1.346612559999997, "star_tot_eng": -89.05736426, "CH2star_tot_eng": -104.63997682 }, "adsorbate_indices": [ 36, 37, 38 ], "single_calculation": { "ads_eng": -2.6971656651362252, "slab_tot_eng": -103.87990275170355, "adslab_tot_eng": -120.02011895596999 }, "0": { "ads_eng": -2.7480151982630474, "slab_tot_eng": -104.10217540804801, "adslab_tot_eng": -120.3003158443459, "slab_max_disp": 0.2854328807779827, "slab_pos_mae": 0.16678712996413966, "slab_pos_rmsd": 0.17445892264270746, "adslab_max_disp": 0.36112589838768844, "adslab_pos_mae": 0.17083134402510874, "adslab_pos_rmsd": 0.18904202118071511, "max_bond_change": 6.617421559998545, "substrate_displacement": 0.36112589838768844, "slab_energy_change": -0.22227265634445814, "adslab_energy_change": -0.2801968883759116, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 16, "adslab_steps": 33 }, "1": { "ads_eng": -2.7480151982630474, "slab_tot_eng": -104.10217540804801, "adslab_tot_eng": -120.3003158443459, "slab_max_disp": 0.2854328807779827, "slab_pos_mae": 0.16678712996413966, "slab_pos_rmsd": 0.17445892264270746, "adslab_max_disp": 0.36112589838768844, "adslab_pos_mae": 0.17083134402510874, "adslab_pos_rmsd": 0.18904202118071511, "max_bond_change": 6.617421559998545, "substrate_displacement": 0.36112589838768844, "slab_energy_change": -0.22227265634445814, "adslab_energy_change": -0.2801968883759116, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 16, "adslab_steps": 33 }, "2": { "ads_eng": -2.7480151982630474, "slab_tot_eng": -104.10217540804801, "adslab_tot_eng": -120.3003158443459, "slab_max_disp": 0.2854328807779827, "slab_pos_mae": 0.16678712996413966, "slab_pos_rmsd": 0.17445892264270746, "adslab_max_disp": 0.36112589838768844, "adslab_pos_mae": 0.17083134402510874, "adslab_pos_rmsd": 0.18904202118071511, "max_bond_change": 6.617421559998545, "substrate_displacement": 0.36112589838768844, "slab_energy_change": -0.22227265634445814, "adslab_energy_change": -0.2801968883759116, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 16, "adslab_steps": 33 }, "final": { "ads_eng_median": -2.7480151982630474, "median_num": 1, "slab_max_disp": 0.2854328807779827, "adslab_max_disp": 0.36112589838768844, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "34_928_12_rand10_CHCH2": { "reference": { "ads_eng": -3.2717148100000486, "star_tot_eng": -580.518057, "CHCH2star_tot_eng": -608.78477181 }, "adsorbate_indices": [ 72, 73, 74, 75, 76 ], "single_calculation": { "ads_eng": -6.376785692912335, "slab_tot_eng": -625.8006630516861, "adslab_tot_eng": -655.7864905505196 }, "0": { "ads_eng": -6.814691453645651, "slab_tot_eng": -626.3179447231668, "adslab_tot_eng": -656.7540433994001, "slab_max_disp": 0.11300788929526122, "slab_pos_mae": 0.09262051436713646, "slab_pos_rmsd": 0.09350227285185914, "adslab_max_disp": 0.4568420451894249, "adslab_pos_mae": 0.1536812023228274, "adslab_pos_rmsd": 0.1697658772917791, "max_bond_change": 20.315932755476805, "substrate_displacement": 0.2297380156015864, "slab_energy_change": -0.5172816714806459, "adslab_energy_change": -0.967552848880473, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 8, "adslab_steps": 32 }, "1": { "ads_eng": -6.814691453645651, "slab_tot_eng": -626.3179447231668, "adslab_tot_eng": -656.7540433994001, "slab_max_disp": 0.11300788929526122, "slab_pos_mae": 0.09262051436713646, "slab_pos_rmsd": 0.09350227285185914, "adslab_max_disp": 0.4568420451894249, "adslab_pos_mae": 0.1536812023228274, "adslab_pos_rmsd": 0.1697658772917791, "max_bond_change": 20.315932755476805, "substrate_displacement": 0.2297380156015864, "slab_energy_change": -0.5172816714806459, "adslab_energy_change": -0.967552848880473, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 8, "adslab_steps": 32 }, "2": { "ads_eng": -6.814691453645651, "slab_tot_eng": -626.3179447231668, "adslab_tot_eng": -656.7540433994001, "slab_max_disp": 0.11300788929526122, "slab_pos_mae": 0.09262051436713646, "slab_pos_rmsd": 0.09350227285185914, "adslab_max_disp": 0.4568420451894249, "adslab_pos_mae": 0.1536812023228274, "adslab_pos_rmsd": 0.1697658772917791, "max_bond_change": 20.315932755476805, "substrate_displacement": 0.2297380156015864, "slab_energy_change": -0.5172816714806459, "adslab_energy_change": -0.967552848880473, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 8, "adslab_steps": 32 }, "final": { "ads_eng_median": -6.814691453645651, "median_num": 1, "slab_max_disp": 0.11300788929526122, "adslab_max_disp": 0.4568420451894249, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "71_7697_53_rand57_NH2": { "reference": { "ads_eng": -1.9513467250000076, "star_tot_eng": -276.252047385, "NH2star_tot_eng": -293.24039411 }, "adsorbate_indices": [ 60, 61, 62 ], "single_calculation": { "ads_eng": -2.6879520553738985, "slab_tot_eng": -302.18986079596334, "adslab_tot_eng": -319.6371278723534 }, "0": { "ads_eng": -2.727619381143313, "slab_tot_eng": -302.3326280371502, "adslab_tot_eng": -319.8329758359238, "slab_max_disp": 0.1669812968624213, "slab_pos_mae": 0.07562782024693597, "slab_pos_rmsd": 0.08886145021963826, "adslab_max_disp": 0.31984889879702594, "adslab_pos_mae": 0.12954941477582338, "adslab_pos_rmsd": 0.15256558583841834, "max_bond_change": 5.856459501432227, "substrate_displacement": 0.23462339217896122, "slab_energy_change": -0.1427672411868457, "adslab_energy_change": -0.19584796357037249, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 11, "adslab_steps": 46 }, "1": { "ads_eng": -2.727619381143313, "slab_tot_eng": -302.3326280371502, "adslab_tot_eng": -319.8329758359238, "slab_max_disp": 0.1669812968624213, "slab_pos_mae": 0.07562782024693597, "slab_pos_rmsd": 0.08886145021963826, "adslab_max_disp": 0.31984889879702594, "adslab_pos_mae": 0.12954941477582338, "adslab_pos_rmsd": 0.15256558583841834, "max_bond_change": 5.856459501432227, "substrate_displacement": 0.23462339217896122, "slab_energy_change": -0.1427672411868457, "adslab_energy_change": -0.19584796357037249, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 11, "adslab_steps": 46 }, "2": { "ads_eng": -2.727619381143313, "slab_tot_eng": -302.3326280371502, "adslab_tot_eng": -319.8329758359238, "slab_max_disp": 0.1669812968624213, "slab_pos_mae": 0.07562782024693597, "slab_pos_rmsd": 0.08886145021963826, "adslab_max_disp": 0.31984889879702594, "adslab_pos_mae": 0.12954941477582338, "adslab_pos_rmsd": 0.15256558583841834, "max_bond_change": 5.856459501432227, "substrate_displacement": 0.23462339217896122, "slab_energy_change": -0.1427672411868457, "adslab_energy_change": -0.19584796357037249, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 11, "adslab_steps": 46 }, "final": { "ads_eng_median": -2.727619381143313, "median_num": 1, "slab_max_disp": 0.1669812968624213, "adslab_max_disp": 0.31984889879702594, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "6_4399_2_rand51_CH": { "reference": { "ads_eng": -0.9865785400000107, "star_tot_eng": -213.70645522, "CHstar_tot_eng": -225.45203376 }, "adsorbate_indices": [ 48, 49 ], "single_calculation": { "ads_eng": -2.445887407324932, "slab_tot_eng": -242.84056474879532, "adslab_tot_eng": -255.45244342291124 }, "0": { "ads_eng": -2.7660494847416146, "slab_tot_eng": -243.0691931778549, "adslab_tot_eng": -256.0065246471494, "slab_max_disp": 0.24261584916087847, "slab_pos_mae": 0.09586741496734315, "slab_pos_rmsd": 0.14135177184378314, "adslab_max_disp": 0.29542325145892206, "adslab_pos_mae": 0.14038694656301481, "adslab_pos_rmsd": 0.16904232129029786, "max_bond_change": 21.02365686136355, "substrate_displacement": 0.2853197980988078, "slab_energy_change": -0.22862842905959724, "adslab_energy_change": -0.5540812242381321, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 8, "adslab_steps": 25 }, "1": { "ads_eng": -2.7660494847416146, "slab_tot_eng": -243.0691931778549, "adslab_tot_eng": -256.0065246471494, "slab_max_disp": 0.24261584916087847, "slab_pos_mae": 0.09586741496734315, "slab_pos_rmsd": 0.14135177184378314, "adslab_max_disp": 0.29542325145892206, "adslab_pos_mae": 0.14038694656301481, "adslab_pos_rmsd": 0.16904232129029786, "max_bond_change": 21.02365686136355, "substrate_displacement": 0.2853197980988078, "slab_energy_change": -0.22862842905959724, "adslab_energy_change": -0.5540812242381321, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 8, "adslab_steps": 25 }, "2": { "ads_eng": -2.7660494847416146, "slab_tot_eng": -243.0691931778549, "adslab_tot_eng": -256.0065246471494, "slab_max_disp": 0.24261584916087847, "slab_pos_mae": 0.09586741496734315, "slab_pos_rmsd": 0.14135177184378314, "adslab_max_disp": 0.29542325145892206, "adslab_pos_mae": 0.14038694656301481, "adslab_pos_rmsd": 0.16904232129029786, "max_bond_change": 21.02365686136355, "substrate_displacement": 0.2853197980988078, "slab_energy_change": -0.22862842905959724, "adslab_energy_change": -0.5540812242381321, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 8, "adslab_steps": 25 }, "final": { "ads_eng_median": -2.7660494847416146, "median_num": 1, "slab_max_disp": 0.24261584916087847, "adslab_max_disp": 0.29542325145892206, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "10_394_10_heur18_CH2O": { "reference": { "ads_eng": -0.451986340000019, "star_tot_eng": -291.05215753, "CH2Ostar_tot_eng": -312.94414387 }, "adsorbate_indices": [ 96, 97, 98, 99 ], "single_calculation": { "ads_eng": -1.0584128166353821, "slab_tot_eng": -341.90207862134883, "adslab_tot_eng": -363.8973567991643 }, "0": { "ads_eng": -1.8181385609692597, "slab_tot_eng": -342.44674381560776, "adslab_tot_eng": -365.2088081417163, "slab_max_disp": 0.2290196037566654, "slab_pos_mae": 0.10261458508064947, "slab_pos_rmsd": 0.12294568585646191, "adslab_max_disp": 1.0359298420573624, "adslab_pos_mae": 0.2452534080303635, "adslab_pos_rmsd": 0.3946539031508832, "max_bond_change": 29.796921430037422, "substrate_displacement": 0.3046560603842968, "slab_energy_change": -0.5446651942589256, "adslab_energy_change": -1.3114513425520045, "slab_time": 0.0, "adslab_time": 65.49579763412476, "slab_steps": 13, "adslab_steps": 57 }, "1": { "ads_eng": -1.8181385609692597, "slab_tot_eng": -342.44674381560776, "adslab_tot_eng": -365.2088081417163, "slab_max_disp": 0.2290196037566654, "slab_pos_mae": 0.10261458508064947, "slab_pos_rmsd": 0.12294568585646191, "adslab_max_disp": 1.0359298420573624, "adslab_pos_mae": 0.2452534080303635, "adslab_pos_rmsd": 0.3946539031508832, "max_bond_change": 29.796921430037422, "substrate_displacement": 0.3046560603842968, "slab_energy_change": -0.5446651942589256, "adslab_energy_change": -1.3114513425520045, "slab_time": 0.0, "adslab_time": 65.69448328018188, "slab_steps": 13, "adslab_steps": 57 }, "2": { "ads_eng": -1.8181385609692597, "slab_tot_eng": -342.44674381560776, "adslab_tot_eng": -365.2088081417163, "slab_max_disp": 0.2290196037566654, "slab_pos_mae": 0.10261458508064947, "slab_pos_rmsd": 0.12294568585646191, "adslab_max_disp": 1.0359298420573624, "adslab_pos_mae": 0.2452534080303635, "adslab_pos_rmsd": 0.3946539031508832, "max_bond_change": 29.796921430037422, "substrate_displacement": 0.3046560603842968, "slab_energy_change": -0.5446651942589256, "adslab_energy_change": -1.3114513425520045, "slab_time": 0.0, "adslab_time": 65.70763874053955, "slab_steps": 13, "adslab_steps": 57 }, "final": { "ads_eng_median": -1.8181385609692597, "median_num": 1, "slab_max_disp": 0.2290196037566654, "adslab_max_disp": 1.0359298420573624, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 196.8979196548462, "steps_total_slab": 0, "steps_total_adslab": 171, "step_weighted_atoms": 100.0, "time_per_step": 1.1514498225429601, "time_per_step_per_atom": 0.011514498225429602 } }, "8_2223_8_heur7_COH": { "reference": { "ads_eng": -1.6729411399999776, "star_tot_eng": -453.73389791, "COHstar_tot_eng": -473.36983905 }, "adsorbate_indices": [ 60, 61, 62 ], "single_calculation": { "ads_eng": -1.0516727555713032, "slab_tot_eng": -488.1002534526843, "adslab_tot_eng": -506.8117322970965 }, "0": { "ads_eng": -1.654192280844029, "slab_tot_eng": -488.7121286192075, "adslab_tot_eng": -508.03140341170877, "slab_max_disp": 0.36775106305639693, "slab_pos_mae": 0.19782580080933868, "slab_pos_rmsd": 0.2390457451529377, "adslab_max_disp": 0.6545443538445951, "adslab_pos_mae": 0.2697014091932757, "adslab_pos_rmsd": 0.3300478327949085, "max_bond_change": 24.71387997867657, "substrate_displacement": 0.6545443538445951, "slab_energy_change": -0.6118751665231912, "adslab_energy_change": -1.2196711146122539, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 31, "adslab_steps": 82 }, "1": { "ads_eng": -1.654192280844029, "slab_tot_eng": -488.7121286192075, "adslab_tot_eng": -508.03140341170877, "slab_max_disp": 0.36775106305639693, "slab_pos_mae": 0.19782580080933868, "slab_pos_rmsd": 0.2390457451529377, "adslab_max_disp": 0.6545443538445951, "adslab_pos_mae": 0.2697014091932757, "adslab_pos_rmsd": 0.3300478327949085, "max_bond_change": 24.71387997867657, "substrate_displacement": 0.6545443538445951, "slab_energy_change": -0.6118751665231912, "adslab_energy_change": -1.2196711146122539, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 31, "adslab_steps": 82 }, "2": { "ads_eng": -1.654192280844029, "slab_tot_eng": -488.7121286192075, "adslab_tot_eng": -508.03140341170877, "slab_max_disp": 0.36775106305639693, "slab_pos_mae": 0.19782580080933868, "slab_pos_rmsd": 0.2390457451529377, "adslab_max_disp": 0.6545443538445951, "adslab_pos_mae": 0.2697014091932757, "adslab_pos_rmsd": 0.3300478327949085, "max_bond_change": 24.71387997867657, "substrate_displacement": 0.6545443538445951, "slab_energy_change": -0.6118751665231912, "adslab_energy_change": -1.2196711146122539, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 31, "adslab_steps": 82 }, "final": { "ads_eng_median": -1.654192280844029, "median_num": 1, "slab_max_disp": 0.36775106305639693, "adslab_max_disp": 0.6545443538445951, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "12_1757_5_heur24_CH3": { "reference": { "ads_eng": -2.5135896899999466, "star_tot_eng": -330.65191511, "CH3star_tot_eng": -350.8785048 }, "adsorbate_indices": [ 54, 55, 56, 57 ], "single_calculation": { "ads_eng": -4.7558931372364555, "slab_tot_eng": -367.88372840705995, "adslab_tot_eng": -389.35973135576575 }, "0": { "ads_eng": -4.932979061432604, "slab_tot_eng": -368.29449337039927, "adslab_tot_eng": -389.95644092334874, "slab_max_disp": 0.2645933521618723, "slab_pos_mae": 0.16978492195864966, "slab_pos_rmsd": 0.17913522162296885, "adslab_max_disp": 0.2842204390825879, "adslab_pos_mae": 0.16208392236623825, "adslab_pos_rmsd": 0.17979734763570082, "max_bond_change": 12.941990398137456, "substrate_displacement": 0.2743690805626697, "slab_energy_change": -0.410764963339318, "adslab_energy_change": -0.596709567582991, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 24, "adslab_steps": 29 }, "1": { "ads_eng": -4.932979061432604, "slab_tot_eng": -368.29449337039927, "adslab_tot_eng": -389.95644092334874, "slab_max_disp": 0.2645933521618723, "slab_pos_mae": 0.16978492195864966, "slab_pos_rmsd": 0.17913522162296885, "adslab_max_disp": 0.2842204390825879, "adslab_pos_mae": 0.16208392236623825, "adslab_pos_rmsd": 0.17979734763570082, "max_bond_change": 12.941990398137456, "substrate_displacement": 0.2743690805626697, "slab_energy_change": -0.410764963339318, "adslab_energy_change": -0.596709567582991, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 24, "adslab_steps": 29 }, "2": { "ads_eng": -4.932979061432604, "slab_tot_eng": -368.29449337039927, "adslab_tot_eng": -389.95644092334874, "slab_max_disp": 0.2645933521618723, "slab_pos_mae": 0.16978492195864966, "slab_pos_rmsd": 0.17913522162296885, "adslab_max_disp": 0.2842204390825879, "adslab_pos_mae": 0.16208392236623825, "adslab_pos_rmsd": 0.17979734763570082, "max_bond_change": 12.941990398137456, "substrate_displacement": 0.2743690805626697, "slab_energy_change": -0.410764963339318, "adslab_energy_change": -0.596709567582991, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 24, "adslab_steps": 29 }, "final": { "ads_eng_median": -4.932979061432604, "median_num": 1, "slab_max_disp": 0.2645933521618723, "adslab_max_disp": 0.2842204390825879, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "76_6636_40_heur14_NO": { "reference": { "ads_eng": 2.3198787950000224, "star_tot_eng": -581.805913975, "NOstar_tot_eng": -594.77303518 }, "adsorbate_indices": [ 72, 73 ], "single_calculation": { "ads_eng": 3.4220154304164225, "slab_tot_eng": -625.2538047913716, "adslab_tot_eng": -637.530800659343 }, "0": { "ads_eng": 3.378991935102704, "slab_tot_eng": -625.6585972324949, "adslab_tot_eng": -637.9884477351629, "slab_max_disp": 0.12320239488233918, "slab_pos_mae": 0.10171303097477277, "slab_pos_rmsd": 0.10295841022171655, "adslab_max_disp": 0.5803252750864897, "adslab_pos_mae": 0.14906158049960433, "adslab_pos_rmsd": 0.197085607826268, "max_bond_change": 10.254293058700368, "substrate_displacement": 0.22307440152413396, "slab_energy_change": -0.40479244112327706, "adslab_energy_change": -0.45764707581997754, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 13, "adslab_steps": 41 }, "1": { "ads_eng": 3.378991935102704, "slab_tot_eng": -625.6585972324949, "adslab_tot_eng": -637.9884477351629, "slab_max_disp": 0.12320239488233918, "slab_pos_mae": 0.10171303097477277, "slab_pos_rmsd": 0.10295841022171655, "adslab_max_disp": 0.5803252750864897, "adslab_pos_mae": 0.14906158049960433, "adslab_pos_rmsd": 0.197085607826268, "max_bond_change": 10.254293058700368, "substrate_displacement": 0.22307440152413396, "slab_energy_change": -0.40479244112327706, "adslab_energy_change": -0.45764707581997754, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 13, "adslab_steps": 41 }, "2": { "ads_eng": 3.378991935102704, "slab_tot_eng": -625.6585972324949, "adslab_tot_eng": -637.9884477351629, "slab_max_disp": 0.12320239488233918, "slab_pos_mae": 0.10171303097477277, "slab_pos_rmsd": 0.10295841022171655, "adslab_max_disp": 0.5803252750864897, "adslab_pos_mae": 0.14906158049960433, "adslab_pos_rmsd": 0.197085607826268, "max_bond_change": 10.254293058700368, "substrate_displacement": 0.22307440152413396, "slab_energy_change": -0.40479244112327706, "adslab_energy_change": -0.45764707581997754, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 13, "adslab_steps": 41 }, "final": { "ads_eng_median": 3.378991935102704, "median_num": 1, "slab_max_disp": 0.12320239488233918, "adslab_max_disp": 0.5803252750864897, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "72_4476_2_rand61_NH3": { "reference": { "ads_eng": -0.9324446749999993, "star_tot_eng": -335.274012075, "NH3star_tot_eng": -354.72045675 }, "adsorbate_indices": [ 50, 51, 52, 53 ], "single_calculation": { "ads_eng": -1.6398468928845773, "slab_tot_eng": -367.50761450998266, "adslab_tot_eng": -387.1838356962226 }, "0": { "ads_eng": -2.2502781086807317, "slab_tot_eng": -368.4256964883802, "adslab_tot_eng": -388.72754626817317, "slab_max_disp": 0.29840807416203186, "slab_pos_mae": 0.17644109199481325, "slab_pos_rmsd": 0.19072982598512025, "adslab_max_disp": 2.1371442433053667, "adslab_pos_mae": 0.4009364316734347, "adslab_pos_rmsd": 0.6510328007918372, "max_bond_change": 37.15965976025385, "substrate_displacement": 0.29854813182130685, "slab_energy_change": -0.918081978397538, "adslab_energy_change": -0.5954174416809224, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 18, "adslab_steps": 114 }, "1": { "ads_eng": -2.2502781086807317, "slab_tot_eng": -368.4256964883802, "adslab_tot_eng": -388.72754626817317, "slab_max_disp": 0.29840807416203186, "slab_pos_mae": 0.17644109199481325, "slab_pos_rmsd": 0.19072982598512025, "adslab_max_disp": 2.1371442433053667, "adslab_pos_mae": 0.4009364316734347, "adslab_pos_rmsd": 0.6510328007918372, "max_bond_change": 37.15965976025385, "substrate_displacement": 0.29854813182130685, "slab_energy_change": -0.918081978397538, "adslab_energy_change": -0.5954174416809224, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 18, "adslab_steps": 114 }, "2": { "ads_eng": -2.2502781086807317, "slab_tot_eng": -368.4256964883802, "adslab_tot_eng": -388.72754626817317, "slab_max_disp": 0.29840807416203186, "slab_pos_mae": 0.17644109199481325, "slab_pos_rmsd": 0.19072982598512025, "adslab_max_disp": 2.1371442433053667, "adslab_pos_mae": 0.4009364316734347, "adslab_pos_rmsd": 0.6510328007918372, "max_bond_change": 37.15965976025385, "substrate_displacement": 0.29854813182130685, "slab_energy_change": -0.918081978397538, "adslab_energy_change": -0.5954174416809224, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 18, "adslab_steps": 114 }, "final": { "ads_eng_median": -2.2502781086807317, "median_num": 1, "slab_max_disp": 0.29840807416203186, "adslab_max_disp": 2.1371442433053667, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "9_553_168_heur12_CH2": { "reference": { "ads_eng": -0.6734351200000219, "star_tot_eng": -501.87268709, "CH2star_tot_eng": -516.78212221 }, "adsorbate_indices": [ 112, 113, 114 ], "single_calculation": { "ads_eng": -3.269531460354983, "slab_tot_eng": -554.7381454982426, "adslab_tot_eng": -571.4507274977277 }, "0": { "ads_eng": -3.5438969555282256, "slab_tot_eng": -555.1383764842569, "adslab_tot_eng": -572.13239867782, "slab_max_disp": 0.2312142038678871, "slab_pos_mae": 0.09826308639886569, "slab_pos_rmsd": 0.12643419717766452, "adslab_max_disp": 0.46717648741391526, "adslab_pos_mae": 0.19257018096437523, "adslab_pos_rmsd": 0.23009850542317412, "max_bond_change": 25.289263180251076, "substrate_displacement": 0.4463886745885684, "slab_energy_change": -0.4002309860143214, "adslab_energy_change": -0.6816711800922803, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 15, "adslab_steps": 54 }, "1": { "ads_eng": -3.5438969555282256, "slab_tot_eng": -555.1383764842569, "adslab_tot_eng": -572.13239867782, "slab_max_disp": 0.2312142038678871, "slab_pos_mae": 0.09826308639886569, "slab_pos_rmsd": 0.12643419717766452, "adslab_max_disp": 0.46717648741391526, "adslab_pos_mae": 0.19257018096437523, "adslab_pos_rmsd": 0.23009850542317412, "max_bond_change": 25.289263180251076, "substrate_displacement": 0.4463886745885684, "slab_energy_change": -0.4002309860143214, "adslab_energy_change": -0.6816711800922803, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 15, "adslab_steps": 54 }, "2": { "ads_eng": -3.5438969555282256, "slab_tot_eng": -555.1383764842569, "adslab_tot_eng": -572.13239867782, "slab_max_disp": 0.2312142038678871, "slab_pos_mae": 0.09826308639886569, "slab_pos_rmsd": 0.12643419717766452, "adslab_max_disp": 0.46717648741391526, "adslab_pos_mae": 0.19257018096437523, "adslab_pos_rmsd": 0.23009850542317412, "max_bond_change": 25.289263180251076, "substrate_displacement": 0.4463886745885684, "slab_energy_change": -0.4002309860143214, "adslab_energy_change": -0.6816711800922803, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 15, "adslab_steps": 54 }, "final": { "ads_eng_median": -3.5438969555282256, "median_num": 1, "slab_max_disp": 0.2312142038678871, "adslab_max_disp": 0.46717648741391526, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "71_1234_9_rand26_NH2": { "reference": { "ads_eng": -2.613419934999996, "star_tot_eng": -207.708199165, "NH2star_tot_eng": -225.3586191 }, "adsorbate_indices": [ 54, 55, 56 ], "single_calculation": { "ads_eng": -3.498897328116243, "slab_tot_eng": -238.08693009632668, "adslab_tot_eng": -256.34514244545915 }, "0": { "ads_eng": -3.716952641119633, "slab_tot_eng": -238.45572064603945, "adslab_tot_eng": -256.94540170478933, "slab_max_disp": 0.13656403149520815, "slab_pos_mae": 0.0847227473052218, "slab_pos_rmsd": 0.09898618023153602, "adslab_max_disp": 0.37128389635712655, "adslab_pos_mae": 0.16822819495880662, "adslab_pos_rmsd": 0.19142442654745664, "max_bond_change": 7.804549283464313, "substrate_displacement": 0.1966369606686014, "slab_energy_change": -0.36879054971277014, "adslab_energy_change": -0.600259259330187, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 8, "adslab_steps": 28 }, "1": { "ads_eng": -3.716952641119633, "slab_tot_eng": -238.45572064603945, "adslab_tot_eng": -256.94540170478933, "slab_max_disp": 0.13656403149520815, "slab_pos_mae": 0.0847227473052218, "slab_pos_rmsd": 0.09898618023153602, "adslab_max_disp": 0.37128389635712655, "adslab_pos_mae": 0.16822819495880662, "adslab_pos_rmsd": 0.19142442654745664, "max_bond_change": 7.804549283464313, "substrate_displacement": 0.1966369606686014, "slab_energy_change": -0.36879054971277014, "adslab_energy_change": -0.600259259330187, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 8, "adslab_steps": 28 }, "2": { "ads_eng": -3.716952641119633, "slab_tot_eng": -238.45572064603945, "adslab_tot_eng": -256.94540170478933, "slab_max_disp": 0.13656403149520815, "slab_pos_mae": 0.0847227473052218, "slab_pos_rmsd": 0.09898618023153602, "adslab_max_disp": 0.37128389635712655, "adslab_pos_mae": 0.16822819495880662, "adslab_pos_rmsd": 0.19142442654745664, "max_bond_change": 7.804549283464313, "substrate_displacement": 0.1966369606686014, "slab_energy_change": -0.36879054971277014, "adslab_energy_change": -0.600259259330187, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 8, "adslab_steps": 28 }, "final": { "ads_eng_median": -3.716952641119633, "median_num": 1, "slab_max_disp": 0.13656403149520815, "adslab_max_disp": 0.37128389635712655, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "6_3583_5_rand1_CH": { "reference": { "ads_eng": -2.894661649999989, "star_tot_eng": -370.73304347, "CHstar_tot_eng": -384.38670512 }, "adsorbate_indices": [ 48, 49 ], "single_calculation": { "ads_eng": -3.6455483917980587, "slab_tot_eng": -403.37105252694005, "adslab_tot_eng": -417.1825921855291 }, "0": { "ads_eng": -3.807029773813042, "slab_tot_eng": -404.18860989538626, "adslab_tot_eng": -418.1669216537521, "slab_max_disp": 0.5606218197628637, "slab_pos_mae": 0.1794871496013086, "slab_pos_rmsd": 0.21979734283747673, "adslab_max_disp": 0.4119446037712178, "adslab_pos_mae": 0.151548791438405, "adslab_pos_rmsd": 0.18931220056210965, "max_bond_change": 9.174212679792749, "substrate_displacement": 0.4119446037712178, "slab_energy_change": -0.0009966067598270456, "adslab_energy_change": -0.9843294682230521, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 30, "adslab_steps": 24 }, "1": { "ads_eng": -3.807029773813042, "slab_tot_eng": -404.18860989538626, "adslab_tot_eng": -418.1669216537521, "slab_max_disp": 0.5606218197628637, "slab_pos_mae": 0.1794871496013086, "slab_pos_rmsd": 0.21979734283747673, "adslab_max_disp": 0.4119446037712178, "adslab_pos_mae": 0.151548791438405, "adslab_pos_rmsd": 0.18931220056210965, "max_bond_change": 9.174212679792749, "substrate_displacement": 0.4119446037712178, "slab_energy_change": -0.0009966067598270456, "adslab_energy_change": -0.9843294682230521, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 30, "adslab_steps": 24 }, "2": { "ads_eng": -3.807029773813042, "slab_tot_eng": -404.18860989538626, "adslab_tot_eng": -418.1669216537521, "slab_max_disp": 0.5606218197628637, "slab_pos_mae": 0.1794871496013086, "slab_pos_rmsd": 0.21979734283747673, "adslab_max_disp": 0.4119446037712178, "adslab_pos_mae": 0.151548791438405, "adslab_pos_rmsd": 0.18931220056210965, "max_bond_change": 9.174212679792749, "substrate_displacement": 0.4119446037712178, "slab_energy_change": -0.0009966067598270456, "adslab_energy_change": -0.9843294682230521, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 30, "adslab_steps": 24 }, "final": { "ads_eng_median": -3.807029773813042, "median_num": 1, "slab_max_disp": 0.5606218197628637, "adslab_max_disp": 0.4119446037712178, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "58_10712_58_heur0_NH2N(CH3)2": { "reference": { "ads_eng": -3.886786839999985, "star_tot_eng": -172.63739662000003, "NH2N(CH3)2star_tot_eng": -235.07018346 }, "adsorbate_indices": [ 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 ], "single_calculation": { "ads_eng": -6.968626314309461, "slab_tot_eng": -186.84932652643138, "adslab_tot_eng": -250.22268396103368 }, "0": { "ads_eng": -7.065912284565911, "slab_tot_eng": -187.16639643875942, "adslab_tot_eng": -250.67801603465554, "slab_max_disp": 0.44105029841889465, "slab_pos_mae": 0.20080932139982202, "slab_pos_rmsd": 0.2283471948268365, "adslab_max_disp": 0.47225534809492026, "adslab_pos_mae": 0.22564220747242128, "adslab_pos_rmsd": 0.2507206538396582, "max_bond_change": 14.552891117538813, "substrate_displacement": 0.47225534809492026, "slab_energy_change": -0.31706991232803716, "adslab_energy_change": -0.4553320736218609, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 43, "adslab_steps": 55 }, "1": { "ads_eng": -7.065912284565911, "slab_tot_eng": -187.16639643875942, "adslab_tot_eng": -250.67801603465554, "slab_max_disp": 0.44105029841889465, "slab_pos_mae": 0.20080932139982202, "slab_pos_rmsd": 0.2283471948268365, "adslab_max_disp": 0.47225534809492026, "adslab_pos_mae": 0.22564220747242128, "adslab_pos_rmsd": 0.2507206538396582, "max_bond_change": 14.552891117538813, "substrate_displacement": 0.47225534809492026, "slab_energy_change": -0.31706991232803716, "adslab_energy_change": -0.4553320736218609, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 43, "adslab_steps": 55 }, "2": { "ads_eng": -7.065912284565911, "slab_tot_eng": -187.16639643875942, "adslab_tot_eng": -250.67801603465554, "slab_max_disp": 0.44105029841889465, "slab_pos_mae": 0.20080932139982202, "slab_pos_rmsd": 0.2283471948268365, "adslab_max_disp": 0.47225534809492026, "adslab_pos_mae": 0.22564220747242128, "adslab_pos_rmsd": 0.2507206538396582, "max_bond_change": 14.552891117538813, "substrate_displacement": 0.47225534809492026, "slab_energy_change": -0.31706991232803716, "adslab_energy_change": -0.4553320736218609, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 43, "adslab_steps": 55 }, "final": { "ads_eng_median": -7.065912284565911, "median_num": 1, "slab_max_disp": 0.44105029841889465, "adslab_max_disp": 0.47225534809492026, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "0_6055_19_rand39_O": { "reference": { "ads_eng": 0.15330688000000237, "star_tot_eng": -221.50587803, "Ostar_tot_eng": -228.55657115 }, "adsorbate_indices": [ 36 ], "single_calculation": { "ads_eng": 0.691209802334896, "slab_tot_eng": -235.8772847187098, "adslab_tot_eng": -242.6798897384248 }, "0": { "ads_eng": -1.323370602148998, "slab_tot_eng": -236.41769431098115, "adslab_tot_eng": -245.23486544023459, "slab_max_disp": 1.0435423140872497, "slab_pos_mae": 0.22045218527511132, "slab_pos_rmsd": 0.3545171991372303, "adslab_max_disp": 2.3535749923270464, "adslab_pos_mae": 0.5315292859938126, "adslab_pos_rmsd": 0.8679788048337573, "max_bond_change": 58.60961443381834, "substrate_displacement": 1.6681287992229774, "slab_energy_change": -0.5404095922713452, "adslab_energy_change": -2.5549757018097807, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 45, "adslab_steps": 93 }, "1": { "ads_eng": -1.323370602148998, "slab_tot_eng": -236.41769431098115, "adslab_tot_eng": -245.23486544023459, "slab_max_disp": 1.0435423140872497, "slab_pos_mae": 0.22045218527511132, "slab_pos_rmsd": 0.3545171991372303, "adslab_max_disp": 2.3535749923270464, "adslab_pos_mae": 0.5315292859938126, "adslab_pos_rmsd": 0.8679788048337573, "max_bond_change": 58.60961443381834, "substrate_displacement": 1.6681287992229774, "slab_energy_change": -0.5404095922713452, "adslab_energy_change": -2.5549757018097807, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 45, "adslab_steps": 93 }, "2": { "ads_eng": -1.323370602148998, "slab_tot_eng": -236.41769431098115, "adslab_tot_eng": -245.23486544023459, "slab_max_disp": 1.0435423140872497, "slab_pos_mae": 0.22045218527511132, "slab_pos_rmsd": 0.3545171991372303, "adslab_max_disp": 2.3535749923270464, "adslab_pos_mae": 0.5315292859938126, "adslab_pos_rmsd": 0.8679788048337573, "max_bond_change": 58.60961443381834, "substrate_displacement": 1.6681287992229774, "slab_energy_change": -0.5404095922713452, "adslab_energy_change": -2.5549757018097807, "slab_time": 0.0, "adslab_time": 0.0, "slab_steps": 45, "adslab_steps": 93 }, "final": { "ads_eng_median": -1.323370602148998, "median_num": 1, "slab_max_disp": 1.0435423140872497, "adslab_max_disp": 2.3535749923270464, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 0, "steps_total_slab": 0, "steps_total_adslab": 0, "step_weighted_atoms": 0, "time_per_step": 0, "time_per_step_per_atom": 0 } }, "73_11302_36_rand3_NONH": { "reference": { "ads_eng": 1.1191888399999925, "star_tot_eng": -578.49418988, "NONHstar_tot_eng": -604.22200104 }, "adsorbate_indices": [ 88, 89, 90, 91 ], "single_calculation": { "ads_eng": 1.7213939898527997, "slab_tot_eng": -622.9679791956526, "adslab_tot_eng": -648.4278522528645 }, "0": { "ads_eng": 1.710262225261431, "slab_tot_eng": -624.5816541203222, "adslab_tot_eng": -650.0741194969797, "slab_max_disp": 1.1930202196923911, "slab_pos_mae": 0.25396340958683494, "slab_pos_rmsd": 0.36380714475647824, "adslab_max_disp": 1.233771979218935, "adslab_pos_mae": 0.23778756981411894, "adslab_pos_rmsd": 0.34715823723362693, "max_bond_change": 22.083491281301864, "substrate_displacement": 1.233771979218935, "slab_energy_change": -1.6136749246696809, "adslab_energy_change": -1.646267244115279, "slab_time": 0.0, "adslab_time": 59.283880949020386, "slab_steps": 59, "adslab_steps": 54 }, "1": { "ads_eng": 1.710262225261431, "slab_tot_eng": -624.5816541203222, "adslab_tot_eng": -650.0741194969797, "slab_max_disp": 1.1930202196923911, "slab_pos_mae": 0.25396340958683494, "slab_pos_rmsd": 0.36380714475647824, "adslab_max_disp": 1.233771979218935, "adslab_pos_mae": 0.23778756981411894, "adslab_pos_rmsd": 0.34715823723362693, "max_bond_change": 22.083491281301864, "substrate_displacement": 1.233771979218935, "slab_energy_change": -1.6136749246696809, "adslab_energy_change": -1.646267244115279, "slab_time": 0.0, "adslab_time": 59.47689247131348, "slab_steps": 59, "adslab_steps": 54 }, "2": { "ads_eng": 1.710262225261431, "slab_tot_eng": -624.5816541203222, "adslab_tot_eng": -650.0741194969797, "slab_max_disp": 1.1930202196923911, "slab_pos_mae": 0.25396340958683494, "slab_pos_rmsd": 0.36380714475647824, "adslab_max_disp": 1.233771979218935, "adslab_pos_mae": 0.23778756981411894, "adslab_pos_rmsd": 0.34715823723362693, "max_bond_change": 22.083491281301864, "substrate_displacement": 1.233771979218935, "slab_energy_change": -1.6136749246696809, "adslab_energy_change": -1.646267244115279, "slab_time": 0.0, "adslab_time": 59.19825267791748, "slab_steps": 59, "adslab_steps": 54 }, "final": { "ads_eng_median": 1.710262225261431, "median_num": 1, "slab_max_disp": 1.1930202196923911, "adslab_max_disp": 1.233771979218935, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 0, "time_total_adslab": 177.95902609825134, "steps_total_slab": 0, "steps_total_adslab": 162, "step_weighted_atoms": 92.0, "time_per_step": 1.0985125067793293, "time_per_step_per_atom": 0.011940353334557927 } }, "71_2210_34_rand46_NH2": { "reference": { "ads_eng": -2.7082471950000695, "star_tot_eng": -462.088024095, "NH2star_tot_eng": -479.83327129 }, "adsorbate_indices": [ 52, 53, 54 ], "single_calculation": { "ads_eng": -2.5863519226575136, "slab_tot_eng": -496.3069971944976, "adslab_tot_eng": -513.6526641381713 }, "0": { "ads_eng": -3.6801604713704705, "slab_tot_eng": -497.0769903829488, "adslab_tot_eng": -515.5298792719495, "slab_max_disp": 0.19875690016677552, "slab_pos_mae": 0.1172706292027163, "slab_pos_rmsd": 0.12871853399976685, "adslab_max_disp": 0.5084118540229059, "adslab_pos_mae": 0.16800283280060901, "adslab_pos_rmsd": 0.21057767804188596, "max_bond_change": 7.237702334972913, "substrate_displacement": 0.5084118540229059, "slab_energy_change": -0.769993188451167, "adslab_energy_change": -1.8772151337782361, "slab_time": 8.806918382644653, "adslab_time": 15.383981704711914, "slab_steps": 15, "adslab_steps": 23 }, "1": { "ads_eng": -3.6801604713704705, "slab_tot_eng": -497.0769903829488, "adslab_tot_eng": -515.5298792719495, "slab_max_disp": 0.19875690016677552, "slab_pos_mae": 0.1172706292027163, "slab_pos_rmsd": 0.12871853399976685, "adslab_max_disp": 0.5084118540229059, "adslab_pos_mae": 0.16800283280060901, "adslab_pos_rmsd": 0.21057767804188596, "max_bond_change": 7.237702334972913, "substrate_displacement": 0.5084118540229059, "slab_energy_change": -0.769993188451167, "adslab_energy_change": -1.8772151337782361, "slab_time": 9.217097282409668, "adslab_time": 14.501123666763306, "slab_steps": 15, "adslab_steps": 23 }, "2": { "ads_eng": -3.6801604713704705, "slab_tot_eng": -497.0769903829488, "adslab_tot_eng": -515.5298792719495, "slab_max_disp": 0.19875690016677552, "slab_pos_mae": 0.1172706292027163, "slab_pos_rmsd": 0.12871853399976685, "adslab_max_disp": 0.5084118540229059, "adslab_pos_mae": 0.16800283280060901, "adslab_pos_rmsd": 0.21057767804188596, "max_bond_change": 7.237702334972913, "substrate_displacement": 0.5084118540229059, "slab_energy_change": -0.769993188451167, "adslab_energy_change": -1.8772151337782361, "slab_time": 9.294088363647461, "adslab_time": 15.282676935195923, "slab_steps": 15, "adslab_steps": 23 }, "final": { "ads_eng_median": -3.6801604713704705, "median_num": 1, "slab_max_disp": 0.19875690016677552, "adslab_max_disp": 0.5084118540229059, "slab_seed_range": 0.0, "ads_seed_range": 0.0, "ads_eng_seed_range": 0.0, "time_total_slab": 27.318104028701782, "time_total_adslab": 45.16778230667114, "steps_total_slab": 45, "steps_total_adslab": 69, "step_weighted_atoms": 53.81578947368421, "time_per_step": 0.6358411082050257, "time_per_step_per_atom": 0.011815140396963802 } } }