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) | 13.231 | 12.757 | 14.842 | 90.00 | 94.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.852 | 12.783 | 14.910 | 90.00 | 93.96 | 90.00 | -1678.890 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 12.994 | 12.457 | 14.334 | 90.00 | 94.79 | 90.00 | -180396.961 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 13.232 | 12.757 | 14.841 | 90.00 | 94.73 | 90.00 | -1678.349 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.792 | 12.844 | 14.924 | 90.00 | 94.03 | 90.00 | -1678.875 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.008 | 12.455 | 14.324 | 90.00 | 94.80 | 90.00 | -180396.959 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.230 | 12.755 | 14.829 | 90.00 | 94.67 | 90.00 | -1678.263 eV | 0.03% | 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.