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) | 13.732 | 11.630 | 8.830 | 90.00 | 108.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.486 | 11.344 | 8.546 | 90.00 | 107.13 | 90.00 | -852.019 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 14.007 | 11.394 | 6.305 | 90.00 | 97.14 | 90.00 | -92726.581 kJ/mol | 6.51% | Download CIF |
| UMA | P21/c (14) | 13.603 | 11.445 | 8.627 | 90.00 | 107.87 | 90.00 | -849.246 eV | 0.88% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.564 | 11.519 | 8.539 | 90.00 | 108.09 | 90.00 | -851.927 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.271 | 11.133 | 8.492 | 90.00 | 106.24 | 90.00 | -93659.308 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 13.612 | 11.462 | 8.687 | 90.00 | 108.35 | 90.00 | -849.205 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.