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 | P-1 (2) | 8.391 | 8.941 | 12.209 | 90.99 | 94.19 | 93.65 | - | - | Download CIF |
| MACE | P-1 (2) | 8.418 | 8.821 | 12.092 | 90.70 | 94.41 | 91.42 | -627.680 eV | 0.69% | Download CIF |
| MACE-OFF | P-1 (2) | 7.816 | 8.843 | 12.292 | 90.80 | 96.32 | 95.86 | -67513.448 kJ/mol | 1.86% | Download CIF |
| UMA Best | P-1 (2) | 8.297 | 8.895 | 12.101 | 91.33 | 94.46 | 93.69 | -624.883 eV | 0.48% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.560 | 8.563 | 12.113 | 92.57 | 91.03 | 90.96 | -627.645 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.428 | 8.647 | 11.537 | 95.48 | 91.43 | 91.14 | -67513.358 kJ/mol | 2.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.581 | 8.822 | 11.766 | 93.18 | 90.90 | 90.49 | -624.782 eV | 2.00% | 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.