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) | 24.153 | 7.361 | 40.044 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 23.984 | 7.435 | 39.249 | 90.00 | 90.00 | 90.00 | -4727.827 eV | 0.62% | Download CIF |
| MACE-OFF | Pca21 (29) | 23.905 | 7.371 | 39.090 | 90.00 | 90.00 | 90.00 | -556776.679 kJ/mol | 0.59% | Download CIF |
| UMA Best | Pca21 (29) | 24.156 | 7.363 | 40.049 | 90.00 | 90.00 | 90.00 | -4723.208 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 23.537 | 7.497 | 38.864 | 90.00 | 90.00 | 90.00 | -4728.198 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 23.586 | 7.205 | 39.618 | 90.00 | 90.00 | 90.00 | -556776.601 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | Pca21 (29) | 23.932 | 7.239 | 40.728 | 90.00 | 90.00 | 90.00 | -4722.660 eV | 0.71% | 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.