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) | 14.202 | 10.810 | 17.296 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 13.850 | 10.165 | 17.756 | 90.00 | 90.00 | 90.00 | -1779.746 eV | 1.85% | Download CIF |
| MACE-OFF | Pca21 (29) | 13.887 | 10.572 | 16.895 | 90.00 | 90.00 | 90.00 | -177585.856 kJ/mol | 1.12% | Download CIF |
| UMA Best | Pca21 (29) | 14.148 | 10.746 | 17.229 | 90.00 | 90.00 | 90.00 | -1772.964 eV | 0.23% | Download CIF |
| GAFF+MACE | Pca21 (29) | 13.858 | 10.180 | 17.721 | 90.00 | 90.00 | 90.00 | -1779.742 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 14.253 | 10.660 | 16.579 | 90.00 | 90.00 | 90.00 | -177585.682 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | Pca21 (29) | 14.348 | 10.748 | 16.770 | 90.00 | 90.00 | 90.00 | -1772.836 eV | 0.77% | 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.