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) | 5.948 | 13.343 | 15.635 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.802 | 12.564 | 15.871 | 90.00 | 90.00 | 90.00 | -819.701 eV | 1.63% | Download CIF |
| MACE-OFF | P212121 (19) | 5.967 | 12.933 | 15.422 | 90.00 | 90.00 | 90.00 | -101344.737 kJ/mol | 0.79% | Download CIF |
| UMA Best | P212121 (19) | 5.948 | 13.363 | 15.703 | 90.00 | 90.00 | 90.00 | -814.095 eV | 0.10% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.724 | 13.361 | 15.600 | 90.00 | 90.00 | 90.00 | -818.569 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.951 | 13.053 | 15.364 | 90.00 | 90.00 | 90.00 | -101344.485 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.888 | 13.671 | 15.806 | 90.00 | 90.00 | 90.00 | -813.713 eV | 0.76% | 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.