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) | 7.943 | 8.000 | 16.237 | 101.63 | 93.12 | 112.79 | - | - | Download CIF |
| MACE | P-1 (2) | 7.710 | 7.767 | 16.204 | 101.40 | 94.09 | 112.43 | -624.260 eV | 1.15% | Download CIF |
| MACE-OFF | P-1 (2) | 7.736 | 7.914 | 15.920 | 101.25 | 94.51 | 112.71 | -70466.551 kJ/mol | 1.11% | Download CIF |
| UMA Best | P-1 (2) | 7.944 | 8.006 | 16.253 | 101.61 | 93.18 | 112.78 | -620.385 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.640 | 7.754 | 16.163 | 101.44 | 95.03 | 111.79 | -624.261 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.821 | 7.905 | 15.716 | 101.76 | 96.13 | 111.67 | -70466.540 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.971 | 7.971 | 16.057 | 101.40 | 95.05 | 112.83 | -620.394 eV | 0.51% | 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.