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) | 15.013 | 6.084 | 20.041 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 14.685 | 6.535 | 18.424 | 90.00 | 90.00 | 90.00 | -1125.443 eV | 2.94% | Download CIF |
| MACE-OFF | Pca21 (29) | 15.021 | 6.010 | 19.143 | 90.00 | 90.00 | 90.00 | -192807.537 kJ/mol | 0.96% | Download CIF |
| UMA Best | Pca21 (29) | 15.029 | 6.084 | 20.045 | 90.00 | 90.00 | 90.00 | -1118.178 eV | 0.02% | Download CIF |
| GAFF+MACE | Pca21 (29) | 14.684 | 6.537 | 18.421 | 90.00 | 90.00 | 90.00 | -1125.443 eV | 2.95% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 14.894 | 6.013 | 19.363 | 90.00 | 90.00 | 90.00 | -192807.437 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | Pca21 (29) | 14.992 | 6.085 | 20.061 | 90.00 | 90.00 | 90.00 | -1118.087 eV | 0.04% | 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.