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) | 11.594 | 13.989 | 24.360 | 90.00 | 116.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.447 | 13.652 | 23.614 | 90.00 | 116.30 | 90.00 | -2281.351 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 11.418 | 13.769 | 24.034 | 90.00 | 116.81 | 90.00 | -277110.321 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 11.545 | 13.947 | 24.397 | 90.00 | 116.68 | 90.00 | -2268.108 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.444 | 13.661 | 23.463 | 90.00 | 115.60 | 90.00 | -2281.387 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.391 | 13.822 | 23.895 | 90.00 | 116.55 | 90.00 | -277110.318 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.460 | 13.938 | 23.860 | 90.00 | 114.87 | 90.00 | -2267.945 eV | 0.76% | 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.