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 | Pca21 (29) | 15.384 | 5.598 | 39.638 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 15.073 | 5.827 | 38.159 | 90.00 | 90.00 | 90.00 | -2307.120 eV | 1.64% | Download CIF |
| MACE-OFF | Pca21 (29) | 15.239 | 5.478 | 38.705 | 90.00 | 90.00 | 90.00 | -237897.903 kJ/mol | 0.91% | Download CIF |
| UMA Best | Pca21 (29) | 15.388 | 5.599 | 39.643 | 90.00 | 90.00 | 90.00 | -2297.753 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 15.053 | 5.810 | 38.263 | 90.00 | 90.00 | 90.00 | -2307.098 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 15.349 | 5.286 | 39.125 | 90.00 | 90.00 | 90.00 | -237897.973 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | Pca21 (29) | 15.309 | 5.496 | 39.987 | 90.00 | 90.00 | 90.00 | -2297.603 eV | 0.53% | 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.