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) | 5.027 | 10.379 | 24.756 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.872 | 10.611 | 23.488 | 90.00 | 90.00 | 90.00 | -716.018 eV | 1.74% | Download CIF |
| MACE-OFF | P212121 (19) | 5.073 | 9.505 | 24.675 | 90.00 | 90.00 | 90.00 | -137330.485 kJ/mol | 1.61% | Download CIF |
| UMA Best | P212121 (19) | 5.056 | 10.405 | 24.871 | 90.00 | 90.00 | 90.00 | -830.942 eV | 0.21% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.848 | 10.538 | 24.305 | 90.00 | 90.00 | 90.00 | -833.674 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.935 | 10.263 | 24.746 | 90.00 | 90.00 | 90.00 | -137698.189 kJ/mol | 0.50% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.055 | 10.399 | 24.893 | 90.00 | 90.00 | 90.00 | -830.919 eV | 0.22% | 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.