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) | 23.785 | 7.358 | 6.264 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 23.322 | 7.199 | 6.235 | 90.00 | 90.00 | 90.00 | -653.764 eV | 0.76% | Download CIF |
| MACE-OFF | Pca21 (29) | 23.141 | 7.190 | 6.200 | 90.00 | 90.00 | 90.00 | -108876.733 kJ/mol | 1.00% | Download CIF |
| UMA Best | Pca21 (29) | 23.787 | 7.356 | 6.266 | 90.00 | 90.00 | 90.00 | -649.854 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 23.450 | 6.941 | 6.231 | 90.00 | 90.00 | 90.00 | -653.761 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 23.003 | 7.394 | 6.029 | 90.00 | 90.00 | 90.00 | -108876.743 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | Pca21 (29) | 23.835 | 7.389 | 6.150 | 90.00 | 90.00 | 90.00 | -649.827 eV | 0.41% | 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.