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) | 9.401 | 9.745 | 16.927 | 90.00 | 102.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.189 | 9.846 | 16.416 | 90.00 | 103.39 | 90.00 | -1038.318 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 9.345 | 9.597 | 16.696 | 90.00 | 102.36 | 90.00 | -119914.925 kJ/mol | 0.59% | Download CIF |
| UMA Best | P21/c (14) | 9.341 | 9.634 | 16.884 | 90.00 | 102.56 | 90.00 | -1033.689 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.179 | 9.880 | 16.322 | 90.00 | 102.67 | 90.00 | -1038.309 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.343 | 9.604 | 16.435 | 90.00 | 101.91 | 90.00 | -119914.949 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.356 | 9.717 | 16.647 | 90.00 | 101.50 | 90.00 | -1033.615 eV | 0.50% | 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.