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 | P212121 (19) | 6.802 | 13.281 | 16.995 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.077 | 12.922 | 16.857 | 90.00 | 90.00 | 90.00 | -1063.810 eV | 1.26% | Download CIF |
| MACE-OFF | P212121 (19) | 5.864 | 12.613 | 16.656 | 90.00 | 90.00 | 90.00 | -112629.325 kJ/mol | 3.47% | Download CIF |
| UMA | P212121 (19) | 6.782 | 13.187 | 16.972 | 90.00 | 90.00 | 90.00 | -1060.297 eV | 0.19% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.055 | 13.226 | 16.685 | 90.00 | 90.00 | 90.00 | -1063.343 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.597 | 13.021 | 16.665 | 90.00 | 90.00 | 90.00 | -113705.099 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 6.775 | 13.268 | 16.978 | 90.00 | 90.00 | 90.00 | -1060.163 eV | 0.10% | 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.