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) | 4.925 | 11.843 | 13.601 | 90.00 | 92.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.894 | 11.511 | 13.925 | 90.00 | 91.14 | 90.00 | -532.839 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 4.908 | 11.789 | 12.990 | 90.00 | 90.97 | 90.00 | -72397.824 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 4.925 | 11.848 | 13.609 | 90.00 | 92.05 | 90.00 | -529.655 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.003 | 11.313 | 14.109 | 90.00 | 92.39 | 90.00 | -532.853 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.977 | 11.710 | 12.867 | 90.00 | 91.68 | 90.00 | -72397.820 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.080 | 11.808 | 13.495 | 90.00 | 93.00 | 90.00 | -529.629 eV | 0.79% | 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.