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) | 7.291 | 8.312 | 11.518 | 82.34 | 80.58 | 84.91 | - | - | Download CIF |
| MACE | P-1 (2) | 7.227 | 8.089 | 11.365 | 82.60 | 80.39 | 84.36 | -463.015 eV | 0.91% | Download CIF |
| MACE-OFF | P-1 (2) | 7.224 | 8.117 | 11.260 | 82.25 | 81.26 | 83.74 | -55082.614 kJ/mol | 1.10% | Download CIF |
| UMA Best | P-1 (2) | 7.297 | 8.321 | 11.526 | 82.35 | 80.57 | 84.88 | -460.495 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.213 | 8.050 | 11.379 | 83.61 | 78.02 | 83.60 | -463.022 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.209 | 8.087 | 11.407 | 82.66 | 80.00 | 83.42 | -55082.532 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.355 | 8.215 | 11.608 | 83.11 | 79.78 | 84.59 | -460.438 eV | 0.64% | 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.