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) | 24.317 | 5.801 | 7.199 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 24.014 | 5.822 | 7.192 | 90.00 | 90.00 | 90.00 | -701.211 eV | 0.29% | Download CIF |
| MACE-OFF | Pca21 (29) | 24.232 | 5.670 | 6.939 | 90.00 | 90.00 | 90.00 | -78773.894 kJ/mol | 1.04% | Download CIF |
| UMA Best | Pca21 (29) | 24.260 | 5.802 | 7.204 | 90.00 | 90.00 | 90.00 | -697.734 eV | 0.05% | Download CIF |
| GAFF+MACE | Pca21 (29) | 23.725 | 5.870 | 7.206 | 90.00 | 90.00 | 90.00 | -701.223 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 24.014 | 5.504 | 7.197 | 90.00 | 90.00 | 90.00 | -78773.895 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | Pca21 (29) | 24.046 | 5.635 | 7.470 | 90.00 | 90.00 | 90.00 | -697.715 eV | 1.29% | 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.