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) | 18.357 | 11.756 | 7.351 | 90.00 | 96.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.421 | 11.577 | 7.000 | 90.00 | 90.40 | 90.00 | -1032.808 eV | 1.69% | Download CIF |
| MACE-OFF | P21/c (14) | 16.653 | 12.349 | 7.230 | 90.00 | 98.34 | 90.00 | -133938.656 kJ/mol | 2.81% | Download CIF |
| UMA Best | P21/c (14) | 18.364 | 11.762 | 7.352 | 90.00 | 96.75 | 90.00 | -1023.855 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.563 | 11.417 | 7.098 | 90.00 | 92.58 | 90.00 | -1032.839 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.014 | 10.999 | 7.262 | 90.00 | 101.36 | 90.00 | -133938.040 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.979 | 11.514 | 7.313 | 90.00 | 95.79 | 90.00 | -1023.634 eV | 1.08% | 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.