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) | 8.601 | 9.829 | 13.731 | 72.83 | 79.76 | 75.64 | - | - | Download CIF |
| MACE | P-1 (2) | 8.559 | 9.778 | 13.655 | 72.81 | 79.77 | 75.70 | -714.189 eV | 0.27% | Download CIF |
| MACE-OFF | P-1 (2) | 7.727 | 8.329 | 13.132 | 74.06 | 83.25 | 75.17 | -71232.589 kJ/mol | 5.45% | Download CIF |
| UMA Best | P-1 (2) | 8.561 | 9.788 | 13.679 | 72.85 | 79.78 | 75.66 | -711.702 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.429 | 9.742 | 13.653 | 72.73 | 79.39 | 76.18 | -714.172 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.392 | 9.504 | 13.454 | 72.84 | 78.09 | 76.15 | -72057.693 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.504 | 9.770 | 13.644 | 72.89 | 79.74 | 75.96 | -711.701 eV | 0.43% | 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.