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) | 11.207 | 12.195 | 7.363 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 10.923 | 12.051 | 7.294 | 90.00 | 90.00 | 90.00 | -645.182 eV | 0.78% | Download CIF |
| MACE-OFF | Pca21 (29) | 11.114 | 12.163 | 6.977 | 90.00 | 90.00 | 90.00 | -82707.016 kJ/mol | 1.06% | Download CIF |
| UMA Best | Pca21 (29) | 11.209 | 12.265 | 7.355 | 90.00 | 90.00 | 90.00 | -641.996 eV | 0.12% | Download CIF |
| GAFF+MACE | Pca21 (29) | 10.868 | 12.072 | 7.309 | 90.00 | 90.00 | 90.00 | -645.132 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 11.113 | 12.145 | 6.756 | 90.00 | 90.00 | 90.00 | -82706.962 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | Pca21 (29) | 11.381 | 12.155 | 6.999 | 90.00 | 90.00 | 90.00 | -641.915 eV | 1.14% | 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.