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) | 8.868 | 15.764 | 13.088 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 8.812 | 15.366 | 12.822 | 90.00 | 90.00 | 90.00 | -1238.882 eV | 0.86% | Download CIF |
| MACE-OFF | Pca21 (29) | 8.782 | 15.324 | 12.637 | 90.00 | 90.00 | 90.00 | -129131.111 kJ/mol | 1.20% | Download CIF |
| UMA Best | Pca21 (29) | 8.857 | 15.675 | 12.915 | 90.00 | 90.00 | 90.00 | -1234.432 eV | 0.33% | Download CIF |
| GAFF+MACE | Pca21 (29) | 8.905 | 15.261 | 12.694 | 90.00 | 90.00 | 90.00 | -1238.885 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 8.872 | 15.281 | 12.520 | 90.00 | 90.00 | 90.00 | -129131.110 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | Pca21 (29) | 8.987 | 15.569 | 12.709 | 90.00 | 90.00 | 90.00 | -1234.406 eV | 0.91% | 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.