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/c (14) | 11.003 | 11.944 | 14.146 | 90.00 | 91.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.862 | 12.061 | 13.826 | 90.00 | 94.22 | 90.00 | -1214.649 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 10.978 | 11.775 | 14.059 | 90.00 | 92.43 | 90.00 | -145277.755 kJ/mol | 0.43% | Download CIF |
| UMA Best | P21/c (14) | 11.008 | 11.948 | 14.153 | 90.00 | 91.85 | 90.00 | -1212.491 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.861 | 11.485 | 14.506 | 90.00 | 100.37 | 90.00 | -1214.880 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.186 | 11.043 | 14.761 | 90.00 | 98.97 | 90.00 | -145277.949 kJ/mol | 2.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.249 | 11.324 | 14.907 | 90.00 | 97.71 | 90.00 | -1212.245 eV | 2.68% | 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.