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) | 11.207 | 13.381 | 18.150 | 73.65 | 72.25 | 73.10 | - | - | Download CIF |
| MACE | P-1 (2) | 11.275 | 13.360 | 18.134 | 96.60 | 108.09 | 106.95 | -1572.298 eV | 8.72% | Download CIF |
| MACE-OFF | P-1 (2) | 10.940 | 12.867 | 17.899 | 74.66 | 72.56 | 73.40 | -160895.438 kJ/mol | 1.42% | Download CIF |
| UMA | P-1 (2) | 11.163 | 13.204 | 18.164 | 95.61 | 107.82 | 107.03 | -1567.118 eV | 8.77% | Download CIF |
| GAFF+MACE Best | P-1 (2) | 11.211 | 13.135 | 18.603 | 73.12 | 73.41 | 72.08 | -1571.982 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.968 | 12.766 | 18.284 | 74.91 | 74.32 | 72.15 | -160895.256 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.132 | 13.027 | 18.482 | 74.37 | 74.02 | 72.08 | -1567.028 eV | 1.18% | 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.