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 | P1 (1) | 9.898 | 10.769 | 12.356 | 108.02 | 98.13 | 99.50 | - | - | Download CIF |
| MACE | P1 (1) | 9.583 | 10.675 | 12.201 | 107.39 | 99.17 | 98.82 | -801.803 eV | 1.10% | Download CIF |
| MACE-OFF | P1 (1) | 9.520 | 10.660 | 12.161 | 108.00 | 98.33 | 98.66 | -81377.011 kJ/mol | 1.17% | Download CIF |
| UMA Best | P1 (1) | 9.809 | 10.750 | 12.291 | 108.04 | 98.22 | 99.46 | -798.869 eV | 0.28% | Download CIF |
| GAFF+MACE | P1 (1) | 9.750 | 10.907 | 11.790 | 108.71 | 99.44 | 97.92 | -801.814 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 9.689 | 10.832 | 11.755 | 108.23 | 99.06 | 97.04 | -81377.002 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P1 (1) | 9.872 | 10.962 | 11.874 | 108.38 | 98.97 | 97.58 | -798.781 eV | 1.28% | 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.