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 | P212121 (19) | 5.945 | 10.941 | 18.277 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.153 | 11.349 | 16.328 | 90.00 | 90.00 | 90.00 | -774.527 eV | 2.98% | Download CIF |
| MACE-OFF | P212121 (19) | 5.864 | 10.382 | 18.183 | 90.00 | 90.00 | 90.00 | -102926.625 kJ/mol | 1.16% | Download CIF |
| UMA Best | P212121 (19) | 5.934 | 10.927 | 18.275 | 90.00 | 90.00 | 90.00 | -770.514 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.151 | 11.359 | 16.321 | 90.00 | 90.00 | 90.00 | -774.528 eV | 3.00% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.714 | 10.532 | 18.145 | 90.00 | 90.00 | 90.00 | -102926.727 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.899 | 10.851 | 18.311 | 90.00 | 90.00 | 90.00 | -770.449 eV | 0.30% | 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.