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) | 7.136 | 11.911 | 31.598 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.860 | 11.535 | 31.069 | 90.00 | 90.00 | 90.00 | -1893.201 eV | 1.45% | Download CIF |
| MACE-OFF | P212121 (19) | 7.010 | 11.735 | 31.223 | 90.00 | 90.00 | 90.00 | -198041.025 kJ/mol | 0.74% | Download CIF |
| UMA Best | P212121 (19) | 7.136 | 11.910 | 31.597 | 90.00 | 90.00 | 90.00 | -1885.441 eV | 0.00% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.869 | 11.516 | 31.193 | 90.00 | 90.00 | 90.00 | -1893.132 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.043 | 11.768 | 31.358 | 90.00 | 90.00 | 90.00 | -198040.957 kJ/mol | 0.54% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.146 | 11.865 | 31.721 | 90.00 | 90.00 | 90.00 | -1885.227 eV | 0.15% | 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.