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) | 19.309 | 8.007 | 11.166 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 19.181 | 7.307 | 11.155 | 90.00 | 90.00 | 90.00 | -1139.681 eV | 1.58% | Download CIF |
| MACE-OFF | Pca21 (29) | 18.987 | 7.862 | 10.919 | 90.00 | 90.00 | 90.00 | -146902.506 kJ/mol | 0.95% | Download CIF |
| UMA Best | Pca21 (29) | 19.292 | 8.006 | 11.178 | 90.00 | 90.00 | 90.00 | -1135.568 eV | 0.04% | Download CIF |
| GAFF+MACE | Pca21 (29) | 19.219 | 7.305 | 11.135 | 90.00 | 90.00 | 90.00 | -1139.688 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 19.119 | 7.742 | 10.760 | 90.00 | 90.00 | 90.00 | -146902.542 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | Pca21 (29) | 19.444 | 7.885 | 11.163 | 90.00 | 90.00 | 90.00 | -1135.592 eV | 0.38% | 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.