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) | 10.155 | 10.816 | 10.885 | 79.38 | 82.78 | 74.16 | - | - | Download CIF |
| MACE | P-1 (2) | 9.870 | 10.919 | 11.189 | 82.66 | 81.94 | 72.72 | -775.830 eV | 1.61% | Download CIF |
| MACE-OFF | P-1 (2) | 10.033 | 10.474 | 10.801 | 77.70 | 84.14 | 72.75 | -82836.354 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 10.165 | 10.827 | 10.901 | 79.40 | 82.78 | 74.12 | -772.214 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.790 | 10.679 | 11.612 | 81.33 | 81.69 | 71.40 | -775.824 eV | 2.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.846 | 10.318 | 11.400 | 76.60 | 83.65 | 72.45 | -82836.238 kJ/mol | 2.56% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.988 | 10.634 | 11.548 | 78.54 | 82.68 | 73.03 | -772.128 eV | 1.76% | 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.