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) | 12.350 | 18.786 | 10.827 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 12.021 | 18.278 | 10.631 | 90.00 | 90.00 | 90.00 | -1596.413 eV | 1.20% | Download CIF |
| MACE-OFF | Pca21 (29) | 11.982 | 18.783 | 10.499 | 90.00 | 90.00 | 90.00 | -231100.815 kJ/mol | 1.00% | Download CIF |
| UMA Best | Pca21 (29) | 12.334 | 18.790 | 10.815 | 90.00 | 90.00 | 90.00 | -1589.782 eV | 0.04% | Download CIF |
| GAFF+MACE | Pca21 (29) | 11.063 | 17.758 | 11.812 | 90.00 | 90.00 | 90.00 | -1596.919 eV | 4.17% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 12.107 | 18.055 | 10.900 | 90.00 | 90.00 | 90.00 | -231100.709 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | Pca21 (29) | 12.637 | 17.942 | 11.035 | 90.00 | 90.00 | 90.00 | -1589.423 eV | 1.46% | 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.