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) | 7.713 | 12.728 | 19.208 | 85.80 | 87.54 | 74.67 | - | - | Download CIF |
| MACE Best | P-1 (2) | 7.713 | 12.728 | 19.208 | 85.80 | 87.54 | 74.67 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 7.642 | 12.880 | 18.929 | 85.50 | 87.64 | 73.86 | -206257.602 kJ/mol | 0.71% | Download CIF |
| UMA | P-1 (2) | 7.817 | 12.782 | 19.536 | 85.81 | 87.55 | 74.57 | -1066.289 eV | 0.59% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.713 | 12.728 | 19.208 | 85.80 | 87.54 | 74.67 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.662 | 12.729 | 18.877 | 81.83 | 87.57 | 73.77 | -206257.542 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.875 | 12.663 | 19.646 | 83.52 | 88.23 | 74.35 | -1066.153 eV | 1.12% | 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.