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) | 19.076 | 6.517 | 5.023 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 19.740 | 6.232 | 5.042 | 90.00 | 90.00 | 90.00 | -422.810 eV | 1.38% | Download CIF |
| MACE-OFF | Pca21 (29) | 18.336 | 6.533 | 4.864 | 90.00 | 90.00 | 90.00 | -53604.884 kJ/mol | 1.22% | Download CIF |
| UMA Best | Pca21 (29) | 19.106 | 6.519 | 5.024 | 90.00 | 90.00 | 90.00 | -419.846 eV | 0.03% | Download CIF |
| GAFF+MACE | Pca21 (29) | 21.697 | 6.688 | 4.334 | 90.00 | 90.00 | 90.00 | -422.824 eV | 5.01% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 19.866 | 7.102 | 4.127 | 90.00 | 90.00 | 90.00 | -53604.890 kJ/mol | 5.16% | Download CIF |
| GAFF+UMA | Pca21 (29) | 20.691 | 7.226 | 4.060 | 90.00 | 90.00 | 90.00 | -419.736 eV | 6.42% | 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.