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) | 18.579 | 5.022 | 8.873 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 18.358 | 4.786 | 8.756 | 90.00 | 90.00 | 90.00 | -561.752 eV | 1.20% | Download CIF |
| MACE-OFF | Pca21 (29) | 18.773 | 4.849 | 8.601 | 90.00 | 90.00 | 90.00 | -84608.655 kJ/mol | 1.26% | Download CIF |
| UMA Best | Pca21 (29) | 18.595 | 5.026 | 8.879 | 90.00 | 90.00 | 90.00 | -560.335 eV | 0.04% | Download CIF |
| GAFF+MACE | Pca21 (29) | 18.392 | 4.656 | 8.900 | 90.00 | 90.00 | 90.00 | -561.760 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 19.112 | 4.225 | 9.585 | 90.00 | 90.00 | 90.00 | -84608.576 kJ/mol | 4.46% | Download CIF |
| GAFF+UMA | Pca21 (29) | 18.560 | 4.870 | 9.191 | 90.00 | 90.00 | 90.00 | -560.303 eV | 1.12% | 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.