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 | P21/c (14) | 7.314 | 13.043 | 18.805 | 90.00 | 91.27 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.314 | 13.043 | 18.805 | 90.00 | 91.27 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 7.410 | 12.598 | 18.585 | 90.00 | 96.79 | 90.00 | -227742.919 kJ/mol | 1.49% | Download CIF |
| UMA | P21/c (14) | 7.511 | 13.300 | 19.184 | 90.00 | 90.70 | 90.00 | -1022.912 eV | 1.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.314 | 13.043 | 18.805 | 90.00 | 91.27 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.141 | 13.002 | 19.330 | 90.00 | 92.17 | 90.00 | -227742.726 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.549 | 13.513 | 19.082 | 90.00 | 90.62 | 90.00 | -1022.739 eV | 1.44% | 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.