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) | 11.776 | 13.427 | 12.022 | 90.00 | 118.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.680 | 13.395 | 11.648 | 90.00 | 111.54 | 90.00 | -1121.795 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 11.600 | 12.923 | 11.610 | 90.00 | 118.02 | 90.00 | -108046.404 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 11.783 | 13.432 | 12.027 | 90.00 | 118.60 | 90.00 | -1118.683 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.776 | 15.323 | 11.379 | 90.00 | 118.47 | 90.00 | -1122.036 eV | 4.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.199 | 15.292 | 11.703 | 90.00 | 121.98 | 90.00 | -108046.102 kJ/mol | 5.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.552 | 15.457 | 11.836 | 90.00 | 121.58 | 90.00 | -1118.395 eV | 4.79% | 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.