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) | 15.237 | 13.659 | 14.063 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pca21 (29) | 15.237 | 13.659 | 14.063 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pca21 (29) | 15.224 | 13.466 | 13.614 | 90.00 | 90.00 | 90.00 | -248734.731 kJ/mol | 0.78% | Download CIF |
| UMA | Pca21 (29) | 15.240 | 13.662 | 14.064 | 90.00 | 90.00 | 90.00 | -2030.944 eV | 0.01% | Download CIF |
| GAFF+MACE | Pca21 (29) | 15.237 | 13.659 | 14.063 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 15.095 | 13.602 | 13.696 | 90.00 | 90.00 | 90.00 | -248734.668 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | Pca21 (29) | 15.164 | 13.902 | 14.055 | 90.00 | 90.00 | 90.00 | -2030.716 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.