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) | 9.297 | 18.730 | 9.633 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 9.207 | 17.992 | 10.110 | 90.00 | 90.00 | 90.00 | -990.117 eV | 1.64% | Download CIF |
| MACE-OFF Best | Pca21 (29) | 9.248 | 18.239 | 9.686 | 90.00 | 90.00 | 90.00 | -184243.239 kJ/mol | 0.62% | Download CIF |
| UMA | Pca21 (29) | 9.440 | 19.204 | 9.695 | 90.00 | 90.00 | 90.00 | -985.192 eV | 0.79% | Download CIF |
| GAFF+MACE | Pca21 (29) | 8.052 | 20.128 | 9.936 | 90.00 | 90.00 | 90.00 | -990.761 eV | 4.00% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 8.772 | 18.956 | 9.980 | 90.00 | 90.00 | 90.00 | -184242.851 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | Pca21 (29) | 8.642 | 21.753 | 9.354 | 90.00 | 90.00 | 90.00 | -984.667 eV | 4.35% | 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.