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 | P41212 (92) | 12.337 | 12.337 | 25.028 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P41212 (92) | 12.336 | 12.336 | 25.029 | 90.00 | 90.00 | 90.00 | -2676.722 eV | 0.00% | Download CIF |
| MACE-OFF | P41212 (92) | 12.095 | 12.095 | 24.938 | 90.00 | 90.00 | 90.00 | -259269.357 kJ/mol | 0.72% | Download CIF |
| UMA | P41212 (92) | 12.332 | 12.332 | 25.023 | 90.00 | 90.00 | 90.00 | -2667.268 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 12.170 | 12.173 | 25.400 | 90.00 | 90.00 | 90.00 | -2676.901 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.919 | 11.919 | 25.066 | 90.00 | 90.00 | 90.00 | -259269.486 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P212121 (19) | 12.129 | 12.137 | 25.408 | 90.00 | 90.00 | 90.00 | -2667.167 eV | 0.80% | 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.