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) | 7.927 | 16.503 | 17.512 | 90.00 | 92.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.651 | 15.910 | 17.397 | 90.00 | 91.30 | 90.00 | -1557.480 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 7.765 | 16.029 | 17.064 | 90.00 | 91.27 | 90.00 | -156900.974 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 7.874 | 16.417 | 17.482 | 90.00 | 92.61 | 90.00 | -1550.360 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.664 | 15.931 | 17.321 | 90.00 | 90.75 | 90.00 | -1557.478 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.777 | 16.167 | 16.873 | 90.00 | 90.06 | 90.00 | -156900.966 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.900 | 16.445 | 17.137 | 90.00 | 90.05 | 90.00 | -1550.269 eV | 0.74% | 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.