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) | 6.256 | 12.715 | 9.784 | 90.00 | 129.63 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.256 | 12.715 | 9.784 | 90.00 | 129.63 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 6.461 | 12.835 | 9.778 | 90.00 | 129.85 | 90.00 | -76895.243 kJ/mol | 0.73% | Download CIF |
| UMA | P21/c (14) | 6.500 | 13.060 | 9.997 | 90.00 | 130.09 | 90.00 | -365.479 eV | 1.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.256 | 12.715 | 9.784 | 90.00 | 129.63 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.375 | 12.975 | 7.414 | 90.00 | 91.82 | 90.00 | -76895.213 kJ/mol | 8.20% | Download CIF |
| GAFF+UMA | P21 (4) | 6.248 | 13.413 | 7.626 | 90.00 | 90.54 | 90.00 | -365.394 eV | 8.23% | 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.