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) | 13.723 | 11.600 | 13.275 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 13.119 | 12.034 | 12.189 | 90.00 | 90.00 | 90.00 | -1407.512 eV | 2.72% | Download CIF |
| MACE-OFF | Pca21 (29) | 12.996 | 9.294 | 11.841 | 90.00 | 90.00 | 90.00 | -143965.418 kJ/mol | 6.00% | Download CIF |
| UMA Best | Pca21 (29) | 13.715 | 11.595 | 13.268 | 90.00 | 90.00 | 90.00 | -1400.804 eV | 0.03% | Download CIF |
| GAFF+MACE | Pca21 (29) | 13.220 | 11.501 | 12.721 | 90.00 | 90.00 | 90.00 | -1407.145 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 13.383 | 11.406 | 13.066 | 90.00 | 90.00 | 90.00 | -146072.966 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | Pca21 (29) | 13.620 | 11.621 | 13.294 | 90.00 | 90.00 | 90.00 | -1400.792 eV | 0.18% | 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.