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) | 7.733 | 12.231 | 13.643 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.404 | 11.705 | 12.743 | 90.00 | 90.00 | 90.00 | -816.218 eV | 2.52% | Download CIF |
| MACE-OFF | P212121 (19) | 7.353 | 12.086 | 13.139 | 90.00 | 90.00 | 90.00 | -95423.263 kJ/mol | 1.63% | Download CIF |
| UMA Best | P212121 (19) | 7.580 | 12.102 | 13.542 | 90.00 | 90.00 | 90.00 | -811.734 eV | 0.63% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.419 | 11.862 | 12.548 | 90.00 | 90.00 | 90.00 | -816.209 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.324 | 12.341 | 12.846 | 90.00 | 90.00 | 90.00 | -95423.264 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.663 | 12.541 | 12.900 | 90.00 | 90.00 | 90.00 | -811.399 eV | 1.48% | 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.