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) | 9.148 | 18.746 | 9.797 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 9.029 | 18.447 | 9.624 | 90.00 | 90.00 | 90.00 | -1047.009 eV | 0.78% | Download CIF |
| MACE-OFF Best | Pca21 (29) | 9.201 | 18.212 | 9.722 | 90.00 | 90.00 | 90.00 | -200630.998 kJ/mol | 0.70% | Download CIF |
| UMA | Pca21 (29) | 9.344 | 19.005 | 9.921 | 90.00 | 90.00 | 90.00 | -1040.624 eV | 0.80% | Download CIF |
| GAFF+MACE | Pca21 (29) | 8.852 | 18.703 | 9.572 | 90.00 | 90.00 | 90.00 | -1047.008 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 9.274 | 18.142 | 9.705 | 90.00 | 90.00 | 90.00 | -200631.027 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | Pca21 (29) | 9.137 | 19.724 | 9.724 | 90.00 | 90.00 | 90.00 | -1040.403 eV | 1.01% | 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.