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) | 10.990 | 11.740 | 12.610 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 11.161 | 11.254 | 12.295 | 90.00 | 90.00 | 90.00 | -1087.934 eV | 1.37% | Download CIF |
| MACE-OFF | Pca21 (29) | 10.898 | 11.514 | 12.035 | 90.00 | 90.00 | 90.00 | -140445.396 kJ/mol | 1.22% | Download CIF |
| UMA | Pca21 (29) | 10.956 | 11.712 | 12.380 | 90.00 | 90.00 | 90.00 | -1084.100 eV | 0.40% | Download CIF |
| GAFF+MACE | Pca21 (29) | 11.287 | 11.278 | 12.139 | 90.00 | 90.00 | 90.00 | -1087.860 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 10.911 | 11.516 | 11.966 | 90.00 | 90.00 | 90.00 | -140445.398 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA Best | Pca21 (29) | 11.013 | 11.649 | 12.457 | 90.00 | 90.00 | 90.00 | -1083.912 eV | 0.37% | 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.