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) | 11.884 | 8.417 | 13.108 | 90.00 | 101.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.548 | 8.268 | 12.420 | 90.00 | 97.73 | 90.00 | -802.217 eV | 2.03% | Download CIF |
| MACE-OFF | P21/c (14) | 12.042 | 8.258 | 12.925 | 90.00 | 103.32 | 90.00 | -135171.149 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 11.922 | 8.404 | 12.954 | 90.00 | 101.67 | 90.00 | -796.747 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.353 | 7.696 | 11.948 | 90.00 | 99.43 | 90.00 | -801.744 eV | 3.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.987 | 8.269 | 12.587 | 90.00 | 101.11 | 90.00 | -135171.004 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.161 | 8.309 | 12.638 | 90.00 | 100.78 | 90.00 | -796.720 eV | 1.31% | 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.