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) | 7.122 | 11.453 | 27.081 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 7.120 | 11.135 | 26.703 | 90.00 | 90.00 | 90.00 | -1501.088 eV | 0.70% | Download CIF |
| MACE-OFF | Pca21 (29) | 7.115 | 11.168 | 26.754 | 90.00 | 90.00 | 90.00 | -189477.161 kJ/mol | 0.63% | Download CIF |
| UMA Best | Pca21 (29) | 7.127 | 11.465 | 27.089 | 90.00 | 90.00 | 90.00 | -1497.605 eV | 0.03% | Download CIF |
| GAFF+MACE | Pca21 (29) | 6.690 | 11.530 | 26.590 | 90.00 | 90.00 | 90.00 | -1501.552 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 7.163 | 11.238 | 26.625 | 90.00 | 90.00 | 90.00 | -189477.105 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | Pca21 (29) | 7.241 | 11.414 | 26.942 | 90.00 | 90.00 | 90.00 | -1497.450 eV | 0.42% | 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.