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) | 7.954 | 11.811 | 14.046 | 92.30 | 106.15 | 107.56 | - | - | Download CIF |
| MACE | P-1 (2) | 7.922 | 11.607 | 13.980 | 77.20 | 73.92 | 72.59 | -819.937 eV | 8.05% | Download CIF |
| MACE-OFF | P-1 (2) | 7.898 | 11.626 | 13.814 | 77.80 | 73.93 | 71.84 | -92661.422 kJ/mol | 8.29% | Download CIF |
| UMA Best | P-1 (2) | 7.955 | 11.810 | 14.004 | 92.37 | 106.10 | 107.55 | -817.036 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.863 | 11.528 | 14.092 | 77.44 | 74.40 | 72.48 | -819.979 eV | 8.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.843 | 11.552 | 13.928 | 77.83 | 74.11 | 71.50 | -92661.373 kJ/mol | 8.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.886 | 11.776 | 14.218 | 92.50 | 106.04 | 108.01 | -816.852 eV | 0.47% | 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.