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) | 9.824 | 11.360 | 14.503 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.881 | 11.326 | 14.591 | 90.00 | 90.00 | 90.00 | -1129.089 eV | 0.25% | Download CIF |
| MACE-OFF | P212121 (19) | 9.661 | 11.093 | 14.353 | 90.00 | 90.00 | 90.00 | -112068.477 kJ/mol | 0.84% | Download CIF |
| UMA Best | P212121 (19) | 9.836 | 11.380 | 14.535 | 90.00 | 90.00 | 90.00 | -1125.855 eV | 0.09% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.835 | 11.331 | 14.631 | 90.00 | 90.00 | 90.00 | -1128.974 eV | 0.21% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.726 | 11.151 | 14.454 | 90.00 | 90.00 | 90.00 | -112068.398 kJ/mol | 0.53% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.845 | 11.403 | 14.618 | 90.00 | 90.00 | 90.00 | -1125.829 eV | 0.23% | 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.