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) | 10.072 | 5.574 | 11.562 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pca21 (29) | 10.004 | 5.558 | 11.434 | 90.00 | 90.00 | 90.00 | -405.165 eV | 0.34% | Download CIF |
| MACE-OFF | Pca21 (29) | 10.023 | 5.746 | 10.522 | 90.00 | 90.00 | 90.00 | -75217.565 kJ/mol | 2.10% | Download CIF |
| UMA | Pca21 (29) | 10.164 | 5.610 | 11.632 | 90.00 | 90.00 | 90.00 | -403.340 eV | 0.36% | Download CIF |
| GAFF+MACE | Pca21 (29) | 10.030 | 5.389 | 11.708 | 90.00 | 90.00 | 90.00 | -405.157 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 10.039 | 5.748 | 10.504 | 90.00 | 90.00 | 90.00 | -75217.565 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | Pca21 (29) | 10.332 | 5.468 | 11.843 | 90.00 | 90.00 | 90.00 | -403.339 eV | 1.15% | 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.