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) | 4.232 | 11.919 | 24.514 | 90.00 | 90.54 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 4.226 | 11.912 | 24.218 | 90.00 | 90.88 | 90.00 | -855.437 eV | 0.27% | Download CIF |
| MACE-OFF | P21/c (14) | 4.124 | 11.859 | 23.932 | 90.00 | 91.12 | 90.00 | -97254.597 kJ/mol | 0.96% | Download CIF |
| UMA | P21/c (14) | 4.197 | 11.893 | 24.334 | 90.00 | 90.85 | 90.00 | -853.000 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.414 | 11.715 | 23.817 | 90.00 | 91.22 | 90.00 | -855.450 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.139 | 11.755 | 23.889 | 90.00 | 90.51 | 90.00 | -97254.604 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.206 | 11.849 | 24.356 | 90.00 | 90.31 | 90.00 | -852.917 eV | 0.33% | 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.