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 | P-1 (2) | 9.210 | 9.693 | 11.872 | 87.16 | 72.73 | 88.48 | - | - | Download CIF |
| MACE | P-1 (2) | 8.681 | 9.656 | 11.893 | 86.59 | 72.20 | 87.46 | -647.476 eV | 1.25% | Download CIF |
| MACE-OFF | P-1 (2) | 9.021 | 9.529 | 11.763 | 87.09 | 71.68 | 88.39 | -74767.465 kJ/mol | 0.89% | Download CIF |
| UMA Best | P-1 (2) | 9.094 | 9.636 | 11.782 | 87.34 | 72.78 | 88.52 | -645.384 eV | 0.46% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.576 | 9.643 | 11.928 | 86.34 | 73.32 | 89.32 | -647.333 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.837 | 9.481 | 11.581 | 91.81 | 104.35 | 93.40 | -74767.432 kJ/mol | 5.26% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.933 | 9.605 | 11.684 | 91.49 | 104.01 | 93.79 | -645.273 eV | 4.70% | 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.