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) | 19.361 | 6.502 | 5.068 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 19.745 | 6.235 | 5.040 | 90.00 | 90.00 | 90.00 | -422.809 eV | 1.11% | Download CIF |
| MACE-OFF | Pca21 (29) | 18.312 | 6.520 | 4.878 | 90.00 | 90.00 | 90.00 | -53604.886 kJ/mol | 1.57% | Download CIF |
| UMA Best | Pca21 (29) | 19.389 | 6.504 | 5.070 | 90.00 | 90.00 | 90.00 | -419.846 eV | 0.04% | Download CIF |
| GAFF+MACE | Pca21 (29) | 21.698 | 6.689 | 4.333 | 90.00 | 90.00 | 90.00 | -422.824 eV | 4.91% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 19.884 | 7.105 | 4.122 | 90.00 | 90.00 | 90.00 | -53604.889 kJ/mol | 5.11% | Download CIF |
| GAFF+UMA | Pca21 (29) | 20.717 | 7.267 | 4.033 | 90.00 | 90.00 | 90.00 | -419.719 eV | 6.53% | 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.