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) | 10.062 | 15.361 | 9.689 | 90.00 | 99.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.783 | 15.658 | 9.542 | 90.00 | 97.38 | 90.00 | -1039.093 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 9.546 | 15.050 | 9.342 | 90.00 | 99.07 | 90.00 | -96142.340 kJ/mol | 1.81% | Download CIF |
| UMA Best | P21/c (14) | 10.018 | 15.362 | 9.550 | 90.00 | 99.10 | 90.00 | -1037.693 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.654 | 15.524 | 9.534 | 90.00 | 97.68 | 90.00 | -1039.008 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.488 | 15.170 | 9.397 | 90.00 | 98.81 | 90.00 | -96142.308 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.739 | 15.399 | 9.631 | 90.00 | 99.09 | 90.00 | -1037.648 eV | 0.69% | 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.