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) | 9.676 | 11.649 | 13.006 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 8.978 | 11.057 | 13.380 | 90.00 | 90.00 | 90.00 | -955.903 eV | 2.53% | Download CIF |
| MACE-OFF | Pca21 (29) | 10.268 | 11.598 | 12.898 | 90.00 | 90.00 | 90.00 | -195104.402 kJ/mol | 1.23% | Download CIF |
| UMA Best | Pca21 (29) | 9.757 | 11.734 | 13.239 | 90.00 | 90.00 | 90.00 | -951.137 eV | 0.56% | Download CIF |
| GAFF+MACE | Pca21 (29) | 8.851 | 11.580 | 12.927 | 90.00 | 90.00 | 90.00 | -955.674 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 10.107 | 11.667 | 13.282 | 90.00 | 90.00 | 90.00 | -195104.277 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | Pca21 (29) | 9.544 | 11.834 | 13.458 | 90.00 | 90.00 | 90.00 | -951.062 eV | 1.07% | 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.