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) | 21.071 | 9.497 | 9.098 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 20.816 | 9.073 | 9.068 | 90.00 | 90.00 | 90.00 | -1215.209 eV | 1.00% | Download CIF |
| MACE-OFF | Pca21 (29) | 20.808 | 9.307 | 8.796 | 90.00 | 90.00 | 90.00 | -127277.085 kJ/mol | 1.09% | Download CIF |
| UMA Best | Pca21 (29) | 21.071 | 9.477 | 8.987 | 90.00 | 90.00 | 90.00 | -1209.309 eV | 0.24% | Download CIF |
| GAFF+MACE | Pca21 (29) | 20.934 | 8.962 | 9.148 | 90.00 | 90.00 | 90.00 | -1215.201 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 21.059 | 9.143 | 8.875 | 90.00 | 90.00 | 90.00 | -127276.933 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | Pca21 (29) | 21.202 | 9.207 | 9.030 | 90.00 | 90.00 | 90.00 | -1209.105 eV | 0.74% | 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.