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) | 9.916 | 14.812 | 7.312 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 9.702 | 14.809 | 7.237 | 90.00 | 90.00 | 90.00 | -710.974 eV | 0.53% | Download CIF |
| MACE-OFF | Pca21 (29) | 9.912 | 14.612 | 7.115 | 90.00 | 90.00 | 90.00 | -87877.790 kJ/mol | 0.68% | Download CIF |
| UMA Best | Pca21 (29) | 9.919 | 14.827 | 7.312 | 90.00 | 90.00 | 90.00 | -708.094 eV | 0.02% | Download CIF |
| GAFF+MACE | Pca21 (29) | 9.691 | 14.739 | 7.296 | 90.00 | 90.00 | 90.00 | -710.917 eV | 0.50% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 10.036 | 14.340 | 7.220 | 90.00 | 90.00 | 90.00 | -87877.536 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | Pca21 (29) | 9.939 | 14.689 | 7.338 | 90.00 | 90.00 | 90.00 | -707.654 eV | 0.24% | 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.