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) | 12.399 | 8.775 | 13.943 | 90.00 | 103.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.944 | 8.403 | 14.500 | 90.00 | 109.31 | 90.00 | -966.814 eV | 2.65% | Download CIF |
| MACE-OFF | P21/c (14) | 12.387 | 8.639 | 13.939 | 90.00 | 104.62 | 90.00 | -138194.402 kJ/mol | 0.39% | Download CIF |
| UMA Best | P21/c (14) | 12.415 | 8.790 | 13.992 | 90.00 | 103.48 | 90.00 | -962.233 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.261 | 8.502 | 15.058 | 90.00 | 102.13 | 90.00 | -966.815 eV | 3.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.260 | 8.715 | 13.910 | 90.00 | 104.34 | 90.00 | -138194.452 kJ/mol | 0.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.269 | 8.858 | 14.072 | 90.00 | 102.85 | 90.00 | -962.205 eV | 0.54% | 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.