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 | P-1 (2) | 9.973 | 13.699 | 16.114 | 76.13 | 74.39 | 84.03 | - | - | Download CIF |
| MACE | P-1 (2) | 9.824 | 13.500 | 16.056 | 76.03 | 74.14 | 83.77 | -1374.469 eV | 0.61% | Download CIF |
| MACE-OFF | P-1 (2) | 9.850 | 13.392 | 15.962 | 75.94 | 75.10 | 83.64 | -176263.701 kJ/mol | 0.86% | Download CIF |
| UMA Best | P-1 (2) | 9.976 | 13.705 | 16.119 | 76.12 | 74.40 | 84.02 | -1372.369 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.781 | 13.238 | 16.055 | 75.74 | 74.15 | 84.63 | -1373.975 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.766 | 13.289 | 15.776 | 75.57 | 75.70 | 84.69 | -176263.304 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.918 | 13.453 | 15.980 | 75.60 | 74.81 | 84.68 | -1371.848 eV | 0.68% | 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.