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) | 13.470 | 14.640 | 14.650 | 98.54 | 105.90 | 112.89 | - | - | Download CIF |
| MACE | P-1 (2) | 13.269 | 13.988 | 14.732 | 98.21 | 113.54 | 104.70 | -1530.117 eV | 2.58% | Download CIF |
| MACE-OFF | P-1 (2) | 13.323 | 14.349 | 14.802 | 99.15 | 114.42 | 106.58 | -216831.846 kJ/mol | 2.12% | Download CIF |
| UMA | P-1 (2) | 13.253 | 14.407 | 14.840 | 100.19 | 109.55 | 107.20 | -1522.828 eV | 1.77% | Download CIF |
| GAFF+MACE | P-1 (2) | 12.827 | 14.294 | 14.495 | 96.73 | 106.30 | 111.99 | -1530.307 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF Best | P-1 (2) | 12.918 | 14.370 | 14.689 | 98.46 | 106.23 | 115.10 | -216832.653 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.847 | 14.557 | 14.662 | 69.22 | 74.67 | 64.12 | -1523.748 eV | 11.00% | 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.