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) | 9.254 | 19.127 | 9.704 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 9.559 | 18.257 | 9.348 | 90.00 | 90.00 | 90.00 | -909.642 eV | 1.92% | Download CIF |
| MACE-OFF | Pca21 (29) | 9.285 | 18.314 | 9.201 | 90.00 | 90.00 | 90.00 | -200192.780 kJ/mol | 1.63% | Download CIF |
| UMA Best | Pca21 (29) | 9.368 | 19.283 | 9.790 | 90.00 | 90.00 | 90.00 | -1039.954 eV | 0.49% | Download CIF |
| GAFF+MACE | Pca21 (29) | 9.046 | 18.448 | 9.780 | 90.00 | 90.00 | 90.00 | -1046.278 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 9.518 | 17.734 | 9.797 | 90.00 | 90.00 | 90.00 | -200630.319 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | Pca21 (29) | 9.401 | 19.192 | 9.812 | 90.00 | 90.00 | 90.00 | -1039.883 eV | 0.51% | 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.