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) | 33.477 | 7.498 | 9.792 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 32.566 | 7.847 | 9.343 | 90.00 | 90.00 | 90.00 | -1631.797 eV | 2.00% | Download CIF |
| MACE-OFF | Pca21 (29) | 32.947 | 7.232 | 9.683 | 90.00 | 90.00 | 90.00 | -186204.163 kJ/mol | 1.04% | Download CIF |
| UMA Best | Pca21 (29) | 33.478 | 7.496 | 9.786 | 90.00 | 90.00 | 90.00 | -1629.623 eV | 0.02% | Download CIF |
| GAFF+MACE | Pca21 (29) | 32.629 | 7.844 | 9.330 | 90.00 | 90.00 | 90.00 | -1631.756 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 32.645 | 7.239 | 9.702 | 90.00 | 90.00 | 90.00 | -186204.138 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | Pca21 (29) | 33.109 | 7.486 | 9.676 | 90.00 | 90.00 | 90.00 | -1629.605 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.