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) | 7.325 | 11.560 | 12.947 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.274 | 11.523 | 12.442 | 90.00 | 90.00 | 90.00 | -730.083 eV | 0.82% | Download CIF |
| MACE-OFF Best | P212121 (19) | 7.347 | 11.513 | 12.851 | 90.00 | 90.00 | 90.00 | -124408.538 kJ/mol | 0.24% | Download CIF |
| UMA | P212121 (19) | 7.388 | 11.653 | 13.038 | 90.00 | 90.00 | 90.00 | -725.871 eV | 0.39% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.123 | 11.834 | 12.365 | 90.00 | 90.00 | 90.00 | -730.094 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.196 | 11.758 | 12.802 | 90.00 | 90.00 | 90.00 | -124408.523 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.162 | 12.234 | 12.933 | 90.00 | 90.00 | 90.00 | -725.709 eV | 1.36% | 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.