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) | 8.476 | 10.880 | 13.167 | 74.81 | 81.52 | 88.73 | - | - | Download CIF |
| MACE | P-1 (2) | 8.305 | 11.095 | 12.986 | 104.66 | 95.50 | 92.92 | -810.421 eV | 5.34% | Download CIF |
| MACE-OFF | P-1 (2) | 8.391 | 10.824 | 12.987 | 74.72 | 81.46 | 88.47 | -96704.311 kJ/mol | 0.52% | Download CIF |
| UMA Best | P-1 (2) | 8.482 | 10.888 | 13.173 | 74.82 | 81.51 | 88.72 | -808.067 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.276 | 11.108 | 13.072 | 104.67 | 94.38 | 94.33 | -810.466 eV | 5.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.351 | 10.845 | 12.894 | 74.65 | 81.76 | 88.82 | -96704.314 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.669 | 10.544 | 13.536 | 73.61 | 83.79 | 89.52 | -807.873 eV | 1.75% | 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.