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 | Pnma (62) | 7.459 | 6.061 | 14.758 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 7.116 | 6.474 | 15.625 | 90.00 | 90.00 | 90.00 | -426.013 eV | 2.88% | Download CIF |
| MACE-OFF | Pnma (62) | 7.342 | 5.897 | 14.649 | 90.00 | 90.00 | 90.00 | -64429.432 kJ/mol | 0.84% | Download CIF |
| UMA Best | Pnma (62) | 7.397 | 6.073 | 14.705 | 90.00 | 90.00 | 90.00 | -423.013 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.617 | 7.573 | 14.858 | 90.00 | 106.91 | 90.00 | -425.438 eV | 7.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.954 | 7.882 | 14.487 | 90.00 | 108.25 | 90.00 | -64429.384 kJ/mol | 10.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.172 | 7.463 | 15.209 | 90.00 | 110.12 | 90.00 | -422.978 eV | 9.10% | 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.