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) | 10.657 | 11.657 | 14.003 | 90.00 | 130.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.735 | 11.629 | 14.782 | 90.00 | 130.91 | 90.00 | -944.097 eV | 1.16% | Download CIF |
| MACE-OFF Best | P21/c (14) | 10.564 | 11.739 | 13.968 | 90.00 | 130.05 | 90.00 | -115471.875 kJ/mol | 0.32% | Download CIF |
| UMA | P21/c (14) | 10.819 | 11.661 | 14.191 | 90.00 | 130.90 | 90.00 | -944.368 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.781 | 11.648 | 15.054 | 90.00 | 132.46 | 90.00 | -944.097 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.415 | 11.700 | 14.016 | 90.00 | 130.12 | 90.00 | -115471.936 kJ/mol | 0.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.741 | 11.691 | 14.385 | 90.00 | 131.57 | 90.00 | -944.274 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.