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) | 6.344 | 11.173 | 17.557 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.302 | 10.564 | 17.626 | 90.00 | 90.00 | 90.00 | -792.158 eV | 1.08% | Download CIF |
| MACE-OFF | P212121 (19) | 6.258 | 10.879 | 17.514 | 90.00 | 90.00 | 90.00 | -107515.098 kJ/mol | 0.71% | Download CIF |
| UMA Best | P212121 (19) | 6.375 | 11.220 | 17.642 | 90.00 | 90.00 | 90.00 | -787.483 eV | 0.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.269 | 10.624 | 17.531 | 90.00 | 90.00 | 90.00 | -792.139 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.312 | 10.928 | 17.187 | 90.00 | 90.00 | 90.00 | -107515.073 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.482 | 11.114 | 17.312 | 90.00 | 90.00 | 90.00 | -787.458 eV | 0.68% | 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.