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 | Pna21 (33) | 24.754 | 7.974 | 13.336 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 24.648 | 7.868 | 13.245 | 90.00 | 90.00 | 90.00 | -1746.389 eV | 0.41% | Download CIF |
| MACE-OFF | Pna21 (33) | 24.218 | 7.856 | 13.116 | 90.00 | 90.00 | 90.00 | -191010.329 kJ/mol | 0.88% | Download CIF |
| UMA Best | Pna21 (33) | 24.708 | 7.918 | 13.267 | 90.00 | 90.00 | 90.00 | -1735.338 eV | 0.23% | Download CIF |
| GAFF+MACE | Pna21 (33) | 24.863 | 7.638 | 13.220 | 90.00 | 90.00 | 90.00 | -1746.140 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 24.321 | 7.724 | 13.217 | 90.00 | 90.00 | 90.00 | -191010.024 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | Pna21 (33) | 24.693 | 7.864 | 13.245 | 90.00 | 90.00 | 90.00 | -1735.038 eV | 0.38% | 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.