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) | 11.597 | 5.991 | 22.923 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 11.181 | 5.599 | 22.082 | 90.00 | 90.00 | 90.00 | -1049.971 eV | 2.30% | Download CIF |
| MACE-OFF | Pca21 (29) | 11.252 | 5.689 | 22.624 | 90.00 | 90.00 | 90.00 | -98191.336 kJ/mol | 1.55% | Download CIF |
| UMA Best | Pca21 (29) | 11.439 | 5.924 | 22.999 | 90.00 | 90.00 | 90.00 | -1046.306 eV | 0.47% | Download CIF |
| GAFF+MACE | Pca21 (29) | 11.119 | 5.602 | 22.105 | 90.00 | 90.00 | 90.00 | -1049.899 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 11.196 | 5.694 | 22.587 | 90.00 | 90.00 | 90.00 | -98191.335 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | Pca21 (29) | 11.301 | 5.850 | 22.830 | 90.00 | 90.00 | 90.00 | -1046.346 eV | 0.88% | 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.