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) | 14.297 | 8.241 | 16.267 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 14.632 | 8.263 | 16.176 | 90.00 | 90.00 | 90.00 | -1312.992 eV | 0.53% | Download CIF |
| MACE-OFF | Pca21 (29) | 14.037 | 8.159 | 15.708 | 90.00 | 90.00 | 90.00 | -119016.648 kJ/mol | 1.04% | Download CIF |
| UMA Best | Pca21 (29) | 14.302 | 8.243 | 16.271 | 90.00 | 90.00 | 90.00 | -1308.198 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 14.651 | 8.336 | 15.815 | 90.00 | 90.00 | 90.00 | -1312.878 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 14.271 | 8.222 | 15.543 | 90.00 | 90.00 | 90.00 | -119016.494 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | Pca21 (29) | 14.586 | 8.273 | 15.816 | 90.00 | 90.00 | 90.00 | -1308.133 eV | 0.86% | 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.