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) | 10.272 | 9.757 | 10.921 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 10.052 | 9.527 | 10.677 | 90.00 | 90.00 | 90.00 | -702.481 eV | 1.12% | Download CIF |
| MACE-OFF | Pca21 (29) | 10.213 | 9.655 | 10.524 | 90.00 | 90.00 | 90.00 | -77048.105 kJ/mol | 0.87% | Download CIF |
| UMA Best | Pca21 (29) | 10.277 | 9.762 | 10.925 | 90.00 | 90.00 | 90.00 | -699.337 eV | 0.02% | Download CIF |
| GAFF+MACE | Pca21 (29) | 9.625 | 10.135 | 10.578 | 90.00 | 90.00 | 90.00 | -702.502 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 9.790 | 10.198 | 10.582 | 90.00 | 90.00 | 90.00 | -77047.873 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | Pca21 (29) | 9.923 | 10.368 | 10.988 | 90.00 | 90.00 | 90.00 | -699.103 eV | 1.71% | 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.