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) | 11.704 | 6.204 | 13.567 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pna21 (33) | 11.704 | 6.204 | 13.567 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.627 | 5.828 | 13.952 | 90.00 | 90.00 | 90.00 | -124043.065 kJ/mol | 1.59% | Download CIF |
| UMA | Pna21 (33) | 11.991 | 6.334 | 13.882 | 90.00 | 90.00 | 90.00 | -588.881 eV | 1.15% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.704 | 6.204 | 13.567 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.766 | 6.054 | 13.440 | 90.00 | 90.00 | 90.00 | -124042.830 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.046 | 6.333 | 13.812 | 90.00 | 90.00 | 90.00 | -588.815 eV | 1.14% | 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.