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) | 25.935 | 6.135 | 12.136 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 26.048 | 6.095 | 11.560 | 90.00 | 90.00 | 90.00 | -1322.974 eV | 0.97% | Download CIF |
| MACE-OFF | Pca21 (29) | 25.251 | 5.985 | 11.927 | 90.00 | 90.00 | 90.00 | -151983.413 kJ/mol | 1.13% | Download CIF |
| UMA Best | Pca21 (29) | 25.896 | 6.126 | 12.126 | 90.00 | 90.00 | 90.00 | -1314.888 eV | 0.06% | Download CIF |
| GAFF+MACE | Pca21 (29) | 25.892 | 6.131 | 11.534 | 90.00 | 90.00 | 90.00 | -1322.996 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 25.657 | 6.033 | 11.653 | 90.00 | 90.00 | 90.00 | -151983.402 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | Pca21 (29) | 26.155 | 6.173 | 11.768 | 90.00 | 90.00 | 90.00 | -1314.756 eV | 0.75% | 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.