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) | 5.808 | 14.038 | 19.565 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.815 | 13.677 | 19.597 | 90.00 | 90.00 | 90.00 | -1105.173 eV | 0.48% | Download CIF |
| MACE-OFF | P212121 (19) | 5.541 | 13.415 | 19.012 | 90.00 | 90.00 | 90.00 | -100424.558 kJ/mol | 1.98% | Download CIF |
| UMA Best | P212121 (19) | 5.794 | 14.012 | 19.526 | 90.00 | 90.00 | 90.00 | -1103.946 eV | 0.10% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.713 | 13.958 | 19.390 | 90.00 | 90.00 | 90.00 | -1104.960 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.474 | 13.634 | 19.211 | 90.00 | 90.00 | 90.00 | -100424.504 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.657 | 14.094 | 19.459 | 90.00 | 90.00 | 90.00 | -1103.949 eV | 0.59% | 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.