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) | 9.906 | 9.530 | 18.709 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 9.849 | 9.366 | 18.439 | 90.00 | 90.00 | 90.00 | -1152.507 eV | 0.62% | Download CIF |
| MACE-OFF | Pca21 (29) | 9.599 | 9.291 | 18.203 | 90.00 | 90.00 | 90.00 | -104546.355 kJ/mol | 1.38% | Download CIF |
| UMA Best | Pca21 (29) | 9.856 | 9.455 | 18.673 | 90.00 | 90.00 | 90.00 | -1149.251 eV | 0.25% | Download CIF |
| GAFF+MACE | Pca21 (29) | 9.891 | 9.458 | 18.230 | 90.00 | 90.00 | 90.00 | -1152.265 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 9.649 | 9.391 | 18.318 | 90.00 | 90.00 | 90.00 | -104546.023 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | Pca21 (29) | 9.824 | 9.562 | 18.603 | 90.00 | 90.00 | 90.00 | -1148.922 eV | 0.29% | 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.