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) | 9.262 | 19.137 | 9.714 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 9.557 | 18.259 | 9.351 | 90.00 | 90.00 | 90.00 | -909.642 eV | 1.92% | Download CIF |
| MACE-OFF | Pca21 (29) | 9.283 | 18.366 | 9.193 | 90.00 | 90.00 | 90.00 | -200192.783 kJ/mol | 1.60% | Download CIF |
| UMA Best | Pca21 (29) | 9.476 | 19.285 | 9.825 | 90.00 | 90.00 | 90.00 | -1039.610 eV | 0.71% | Download CIF |
| GAFF+MACE | Pca21 (29) | 9.257 | 18.311 | 9.827 | 90.00 | 90.00 | 90.00 | -1045.934 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 9.483 | 17.746 | 9.869 | 90.00 | 90.00 | 90.00 | -200629.823 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | Pca21 (29) | 9.536 | 19.116 | 9.843 | 90.00 | 90.00 | 90.00 | -1039.514 eV | 0.73% | 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.