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) | 11.489 | 12.626 | 14.727 | 65.33 | 81.50 | 84.19 | - | - | Download CIF |
| MACE | P-1 (2) | 11.592 | 12.586 | 13.704 | 65.81 | 81.00 | 83.28 | -1294.712 eV | 1.54% | Download CIF |
| MACE-OFF | P-1 (2) | 11.338 | 12.380 | 14.471 | 65.28 | 81.80 | 84.48 | -135299.925 kJ/mol | 0.89% | Download CIF |
| UMA Best | P-1 (2) | 11.491 | 12.593 | 14.619 | 65.50 | 81.73 | 84.17 | -1286.608 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.490 | 12.339 | 14.118 | 66.25 | 81.20 | 81.68 | -1294.719 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.508 | 12.062 | 14.398 | 114.04 | 90.12 | 95.78 | -135299.952 kJ/mol | 7.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.856 | 12.216 | 14.569 | 66.60 | 89.72 | 83.82 | -1286.299 eV | 2.17% | 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.