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) | 5.731 | 14.755 | 18.926 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.594 | 14.489 | 19.056 | 90.00 | 90.00 | 90.00 | -1077.536 eV | 0.81% | Download CIF |
| MACE-OFF | P212121 (19) | 5.694 | 14.518 | 18.531 | 90.00 | 90.00 | 90.00 | -134420.829 kJ/mol | 0.73% | Download CIF |
| UMA Best | P212121 (19) | 5.733 | 14.761 | 18.932 | 90.00 | 90.00 | 90.00 | -1072.564 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.492 | 14.597 | 19.214 | 90.00 | 90.00 | 90.00 | -1077.510 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.518 | 14.620 | 18.868 | 90.00 | 90.00 | 90.00 | -134420.701 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.586 | 14.813 | 19.214 | 90.00 | 90.00 | 90.00 | -1072.400 eV | 0.74% | 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.