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 | Pbcn (60) | 17.696 | 11.389 | 9.018 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 17.825 | 10.686 | 9.549 | 90.00 | 90.00 | 90.00 | -1236.913 eV | 2.13% | Download CIF |
| MACE-OFF | Pbcn (60) | 17.301 | 11.074 | 8.790 | 90.00 | 90.00 | 90.00 | -124516.515 kJ/mol | 1.25% | Download CIF |
| UMA Best | Pbcn (60) | 17.590 | 11.352 | 9.038 | 90.00 | 90.00 | 90.00 | -1229.279 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.589 | 13.387 | 11.598 | 90.00 | 90.12 | 90.00 | -1235.699 eV | 13.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.236 | 13.098 | 11.666 | 90.00 | 92.29 | 90.00 | -124516.023 kJ/mol | 13.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.105 | 13.849 | 11.846 | 90.00 | 90.07 | 90.00 | -1228.892 eV | 15.04% | 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.