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) | 13.998 | 7.963 | 16.359 | 90.00 | 99.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.833 | 7.868 | 16.099 | 90.00 | 100.47 | 90.00 | -1249.998 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 13.975 | 7.758 | 16.127 | 90.00 | 99.80 | 90.00 | -149004.162 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 13.983 | 7.963 | 16.353 | 90.00 | 99.79 | 90.00 | -1243.939 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.987 | 7.823 | 15.940 | 90.00 | 100.32 | 90.00 | -1249.987 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.073 | 7.738 | 16.055 | 90.00 | 100.12 | 90.00 | -149004.175 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.186 | 7.979 | 16.136 | 90.00 | 100.34 | 90.00 | -1243.799 eV | 0.54% | 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.