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) | 10.986 | 9.218 | 12.854 | 90.00 | 111.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.811 | 8.886 | 12.444 | 90.00 | 108.90 | 90.00 | -826.208 eV | 2.61% | Download CIF |
| MACE-OFF | P21/c (14) | 11.256 | 9.126 | 13.260 | 90.00 | 114.15 | 90.00 | -119224.874 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 11.183 | 9.288 | 12.964 | 90.00 | 111.84 | 90.00 | -824.090 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.018 | 8.629 | 12.472 | 90.00 | 109.94 | 90.00 | -826.216 eV | 3.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.433 | 9.064 | 13.364 | 90.00 | 115.91 | 90.00 | -119224.869 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.300 | 9.256 | 13.023 | 90.00 | 112.77 | 90.00 | -824.082 eV | 0.89% | 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.