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) | 11.259 | 11.049 | 18.939 | 90.00 | 120.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.399 | 10.801 | 17.625 | 90.00 | 122.16 | 90.00 | -1367.566 eV | 1.85% | Download CIF |
| MACE-OFF | P21/c (14) | 11.145 | 10.876 | 18.783 | 90.00 | 122.31 | 90.00 | -147063.510 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 11.253 | 11.056 | 18.937 | 90.00 | 121.05 | 90.00 | -1360.713 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.409 | 10.740 | 17.675 | 90.00 | 122.14 | 90.00 | -1367.557 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.421 | 10.640 | 18.523 | 90.00 | 124.00 | 90.00 | -147063.759 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.418 | 10.854 | 18.724 | 90.00 | 122.62 | 90.00 | -1360.764 eV | 0.87% | 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.