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) | 9.179 | 18.793 | 9.795 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 9.036 | 18.440 | 9.625 | 90.00 | 90.00 | 90.00 | -1047.008 eV | 0.86% | Download CIF |
| MACE-OFF | Pca21 (29) | 9.221 | 18.226 | 9.712 | 90.00 | 90.00 | 90.00 | -200631.020 kJ/mol | 0.72% | Download CIF |
| UMA Best | Pca21 (29) | 9.309 | 19.044 | 9.905 | 90.00 | 90.00 | 90.00 | -1040.614 eV | 0.65% | Download CIF |
| GAFF+MACE | Pca21 (29) | 8.853 | 18.703 | 9.572 | 90.00 | 90.00 | 90.00 | -1047.008 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 9.277 | 18.139 | 9.706 | 90.00 | 90.00 | 90.00 | -200631.029 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | Pca21 (29) | 9.137 | 19.723 | 9.725 | 90.00 | 90.00 | 90.00 | -1040.403 eV | 1.02% | 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.