HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21 (4) | 12.963 | 6.980 | 16.942 | 90.00 | 98.15 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.243 | 6.885 | 16.353 | 90.00 | 95.67 | 90.00 | -968.399 eV | 1.96% | Download CIF |
| MACE-OFF | P21 (4) | 12.719 | 6.897 | 16.799 | 90.00 | 97.94 | 90.00 | -110267.633 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21 (4) | 12.933 | 6.954 | 16.993 | 90.00 | 98.20 | 90.00 | -962.184 eV | 0.16% | Download CIF |
| GAFF+MACE | P21 (4) | 12.233 | 6.900 | 16.335 | 90.00 | 95.21 | 90.00 | -968.405 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.645 | 6.892 | 16.578 | 90.00 | 97.31 | 90.00 | -110267.720 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21 (4) | 12.858 | 6.886 | 16.823 | 90.00 | 97.22 | 90.00 | -962.120 eV | 0.56% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.