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 | Pbca (61) | 8.325 | 14.957 | 16.446 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.301 | 14.406 | 16.569 | 90.00 | 90.00 | 90.00 | -1345.090 eV | 0.79% | Download CIF |
| MACE-OFF | Pbca (61) | 8.260 | 14.281 | 15.661 | 90.00 | 90.00 | 90.00 | -169129.306 kJ/mol | 1.68% | Download CIF |
| UMA Best | Pbca (61) | 8.325 | 14.961 | 16.452 | 90.00 | 90.00 | 90.00 | -1341.327 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.305 | 14.077 | 16.672 | 90.00 | 90.00 | 90.00 | -1345.100 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.257 | 14.031 | 15.803 | 90.00 | 90.00 | 90.00 | -169129.313 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.295 | 14.040 | 16.824 | 90.00 | 90.00 | 90.00 | -1341.143 eV | 1.46% | 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.