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) | 9.268 | 11.671 | 15.414 | 75.19 | 72.68 | 71.30 | - | - | Download CIF |
| MACE | P-1 (2) | 9.311 | 11.575 | 14.788 | 97.41 | 101.38 | 110.12 | -971.629 eV | 9.20% | Download CIF |
| MACE-OFF | P-1 (2) | 9.017 | 11.534 | 15.202 | 75.21 | 73.32 | 70.90 | -132326.958 kJ/mol | 0.97% | Download CIF |
| UMA Best | P-1 (2) | 9.268 | 11.679 | 15.416 | 75.19 | 72.71 | 71.29 | -971.374 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.372 | 11.560 | 14.778 | 97.24 | 101.53 | 110.57 | -971.629 eV | 9.38% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.049 | 11.455 | 15.198 | 75.09 | 73.83 | 69.93 | -132326.972 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.363 | 11.525 | 15.328 | 75.18 | 74.59 | 70.01 | -971.269 eV | 0.77% | 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.