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 | P-1 (2) | 7.035 | 9.772 | 23.372 | 79.32 | 87.76 | 76.03 | - | - | Download CIF |
| MACE Best | P-1 (2) | 7.035 | 9.772 | 23.372 | 79.32 | 87.76 | 76.03 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 6.973 | 9.651 | 22.755 | 79.22 | 87.94 | 76.29 | -111460.868 kJ/mol | 0.84% | Download CIF |
| UMA | P-1 (2) | 7.029 | 9.760 | 23.342 | 79.21 | 87.72 | 75.73 | -1026.973 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.013 | 9.487 | 23.185 | 99.09 | 92.86 | 103.51 | -1027.739 eV | 5.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.771 | 9.372 | 23.590 | 97.74 | 92.64 | 104.54 | -111459.849 kJ/mol | 6.26% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.957 | 9.868 | 23.846 | 79.82 | 87.70 | 72.68 | -1026.630 eV | 1.05% | 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.