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) | 12.204 | 13.486 | 12.181 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pca21 (29) | 12.204 | 13.486 | 12.181 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pca21 (29) | 11.753 | 13.497 | 12.359 | 90.00 | 90.00 | 90.00 | -255727.119 kJ/mol | 0.87% | Download CIF |
| UMA | Pca21 (29) | 12.509 | 13.667 | 12.414 | 90.00 | 90.00 | 90.00 | -1170.999 eV | 0.96% | Download CIF |
| GAFF+MACE | Pca21 (29) | 12.204 | 13.486 | 12.181 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 12.402 | 12.468 | 12.964 | 90.00 | 90.00 | 90.00 | -255727.424 kJ/mol | 2.60% | Download CIF |
| GAFF+UMA | Pca21 (29) | 12.893 | 12.904 | 12.976 | 90.00 | 90.00 | 90.00 | -1171.113 eV | 2.75% | 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.