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) | 34.851 | 7.577 | 13.325 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 34.399 | 7.484 | 13.323 | 90.00 | 90.00 | 90.00 | -2366.727 eV | 0.42% | Download CIF |
| MACE-OFF | Pca21 (29) | 34.623 | 7.459 | 13.149 | 90.00 | 90.00 | 90.00 | -302967.384 kJ/mol | 0.59% | Download CIF |
| UMA Best | Pca21 (29) | 34.859 | 7.579 | 13.327 | 90.00 | 90.00 | 90.00 | -2360.719 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 34.185 | 7.535 | 13.497 | 90.00 | 90.00 | 90.00 | -2366.720 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 34.401 | 7.419 | 13.267 | 90.00 | 90.00 | 90.00 | -302967.241 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | Pca21 (29) | 34.711 | 7.502 | 13.675 | 90.00 | 90.00 | 90.00 | -2360.277 eV | 0.67% | 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.