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) | 11.951 | 9.930 | 10.025 | 90.00 | 101.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.407 | 9.789 | 9.676 | 90.00 | 101.53 | 90.00 | -775.061 eV | 1.60% | Download CIF |
| MACE-OFF | P21/c (14) | 11.896 | 9.568 | 9.873 | 90.00 | 102.36 | 90.00 | -97606.787 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 11.953 | 9.933 | 10.029 | 90.00 | 101.82 | 90.00 | -773.065 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.379 | 9.991 | 9.375 | 90.00 | 100.21 | 90.00 | -775.081 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.912 | 9.537 | 9.901 | 90.00 | 102.57 | 90.00 | -97606.792 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.898 | 9.932 | 10.099 | 90.00 | 102.54 | 90.00 | -773.083 eV | 0.27% | 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.