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) | 17.779 | 5.535 | 10.652 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 18.833 | 5.790 | 9.435 | 90.00 | 90.00 | 90.00 | -721.352 eV | 3.66% | Download CIF |
| MACE-OFF | Pca21 (29) | 17.462 | 5.444 | 10.182 | 90.00 | 90.00 | 90.00 | -76609.332 kJ/mol | 1.30% | Download CIF |
| UMA Best | Pca21 (29) | 17.687 | 5.503 | 10.594 | 90.00 | 90.00 | 90.00 | -718.851 eV | 0.27% | Download CIF |
| GAFF+MACE | Pca21 (29) | 18.481 | 5.672 | 9.865 | 90.00 | 90.00 | 90.00 | -721.230 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 17.323 | 5.612 | 10.059 | 90.00 | 90.00 | 90.00 | -76609.293 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | Pca21 (29) | 17.509 | 5.627 | 10.386 | 90.00 | 90.00 | 90.00 | -718.788 eV | 0.95% | 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.