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) | 8.618 | 17.712 | 10.687 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 10.012 | 16.649 | 9.646 | 90.00 | 90.00 | 90.00 | -971.017 eV | 5.32% | Download CIF |
| MACE-OFF | Pca21 (29) | 9.236 | 15.450 | 11.258 | 90.00 | 90.00 | 90.00 | -191063.300 kJ/mol | 4.21% | Download CIF |
| UMA Best | Pca21 (29) | 8.654 | 17.828 | 10.724 | 90.00 | 90.00 | 90.00 | -966.607 eV | 0.24% | Download CIF |
| GAFF+MACE | Pca21 (29) | 10.015 | 16.647 | 9.644 | 90.00 | 90.00 | 90.00 | -971.017 eV | 5.33% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 8.666 | 17.634 | 9.987 | 90.00 | 90.00 | 90.00 | -191487.585 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | Pca21 (29) | 8.688 | 18.015 | 10.628 | 90.00 | 90.00 | 90.00 | -966.522 eV | 0.51% | 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.