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) | 6.454 | 11.406 | 16.132 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.357 | 11.259 | 15.807 | 90.00 | 90.00 | 90.00 | -774.494 eV | 0.80% | Download CIF |
| MACE-OFF | P212121 (19) | 5.940 | 11.071 | 15.925 | 90.00 | 90.00 | 90.00 | -85932.534 kJ/mol | 2.03% | Download CIF |
| UMA Best | P212121 (19) | 6.454 | 11.405 | 16.132 | 90.00 | 90.00 | 90.00 | -770.469 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.325 | 11.211 | 15.959 | 90.00 | 90.00 | 90.00 | -774.522 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.900 | 11.337 | 15.926 | 90.00 | 90.00 | 90.00 | -86658.065 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.399 | 11.325 | 16.103 | 90.00 | 90.00 | 90.00 | -770.390 eV | 0.29% | 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.