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 | P21/c (14) | 7.246 | 10.310 | 13.962 | 90.00 | 101.02 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.249 | 10.357 | 13.970 | 90.00 | 100.98 | 90.00 | -688.779 eV | 0.10% | Download CIF |
| MACE-OFF | P21/c (14) | 7.376 | 9.807 | 13.792 | 90.00 | 102.10 | 90.00 | -124724.022 kJ/mol | 1.41% | Download CIF |
| UMA | P21/c (14) | 7.276 | 10.361 | 14.037 | 90.00 | 101.11 | 90.00 | -685.829 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.847 | 11.313 | 13.266 | 90.00 | 96.53 | 90.00 | -688.873 eV | 3.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.646 | 9.777 | 13.569 | 90.00 | 104.00 | 90.00 | -124724.084 kJ/mol | 2.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.253 | 10.421 | 14.061 | 90.00 | 101.30 | 90.00 | -685.831 eV | 0.34% | 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.