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) | 18.647 | 6.363 | 7.730 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 19.009 | 6.221 | 8.101 | 90.00 | 90.00 | 90.00 | -648.133 eV | 1.49% | Download CIF |
| MACE-OFF | Pca21 (29) | 18.515 | 6.260 | 7.613 | 90.00 | 90.00 | 90.00 | -86724.641 kJ/mol | 0.64% | Download CIF |
| UMA Best | Pca21 (29) | 18.663 | 6.370 | 7.736 | 90.00 | 90.00 | 90.00 | -647.299 eV | 0.05% | Download CIF |
| GAFF+MACE | Pca21 (29) | 19.006 | 5.952 | 8.674 | 90.00 | 90.00 | 90.00 | -648.192 eV | 3.43% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 18.473 | 6.296 | 7.529 | 90.00 | 90.00 | 90.00 | -86724.634 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | Pca21 (29) | 18.541 | 6.365 | 7.804 | 90.00 | 90.00 | 90.00 | -647.272 eV | 0.26% | 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.