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) | 7.954 | 13.644 | 10.421 | 90.00 | 95.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.007 | 13.116 | 10.218 | 90.00 | 97.22 | 90.00 | -752.987 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 7.866 | 13.099 | 10.336 | 90.00 | 95.58 | 90.00 | -95160.702 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 7.957 | 13.646 | 10.424 | 90.00 | 95.35 | 90.00 | -750.318 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.954 | 13.128 | 10.353 | 90.00 | 97.22 | 90.00 | -753.045 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.995 | 13.156 | 10.399 | 90.00 | 99.27 | 90.00 | -95160.590 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.101 | 13.625 | 10.562 | 90.00 | 99.66 | 90.00 | -750.158 eV | 0.96% | 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.