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) | 26.010 | 6.636 | 7.514 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 25.960 | 6.287 | 8.166 | 90.00 | 90.00 | 90.00 | -905.812 eV | 2.36% | Download CIF |
| MACE-OFF | Pca21 (29) | 25.601 | 6.591 | 7.366 | 90.00 | 90.00 | 90.00 | -89476.187 kJ/mol | 0.70% | Download CIF |
| UMA Best | Pca21 (29) | 25.973 | 6.597 | 7.538 | 90.00 | 90.00 | 90.00 | -901.984 eV | 0.18% | Download CIF |
| GAFF+MACE | Pca21 (29) | 26.210 | 6.290 | 8.129 | 90.00 | 90.00 | 90.00 | -905.789 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 25.692 | 6.656 | 7.244 | 90.00 | 90.00 | 90.00 | -89476.177 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | Pca21 (29) | 26.163 | 6.675 | 7.426 | 90.00 | 90.00 | 90.00 | -901.950 eV | 0.39% | 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.