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) | 7.703 | 19.087 | 13.121 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 7.809 | 19.972 | 13.005 | 90.00 | 90.00 | 90.00 | -1177.817 eV | 1.15% | Download CIF |
| MACE-OFF | Pca21 (29) | 7.892 | 19.667 | 13.294 | 90.00 | 90.00 | 90.00 | -243430.697 kJ/mol | 1.13% | Download CIF |
| UMA | Pca21 (29) | 7.921 | 19.672 | 13.429 | 90.00 | 90.00 | 90.00 | -1176.522 eV | 1.37% | Download CIF |
| GAFF+MACE | Pca21 (29) | 7.769 | 20.100 | 12.957 | 90.00 | 90.00 | 90.00 | -1178.209 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF Best | Pca21 (29) | 7.897 | 18.990 | 13.448 | 90.00 | 90.00 | 90.00 | -243426.614 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | Pca21 (29) | 8.082 | 19.784 | 13.121 | 90.00 | 90.00 | 90.00 | -1176.456 eV | 1.43% | 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.