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) | 19.058 | 7.288 | 12.384 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 18.598 | 7.153 | 12.211 | 90.00 | 90.00 | 90.00 | -1108.225 eV | 0.95% | Download CIF |
| MACE-OFF | Pca21 (29) | 18.925 | 7.108 | 12.154 | 90.00 | 90.00 | 90.00 | -128769.233 kJ/mol | 0.84% | Download CIF |
| UMA Best | Pca21 (29) | 19.025 | 7.193 | 12.306 | 90.00 | 90.00 | 90.00 | -1101.605 eV | 0.35% | Download CIF |
| GAFF+MACE | Pca21 (29) | 18.589 | 7.143 | 12.214 | 90.00 | 90.00 | 90.00 | -1108.247 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 18.901 | 7.102 | 12.029 | 90.00 | 90.00 | 90.00 | -128769.250 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | Pca21 (29) | 19.084 | 7.161 | 12.226 | 90.00 | 90.00 | 90.00 | -1101.589 eV | 0.53% | 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.