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 | P32 (145) | 9.700 | 9.700 | 13.819 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P32 (145) | 9.379 | 9.379 | 13.768 | 90.00 | 90.00 | 120.00 | -770.827 eV | 1.16% | Download CIF |
| MACE-OFF | P32 (145) | 9.462 | 9.462 | 13.680 | 90.00 | 90.00 | 120.00 | -95129.013 kJ/mol | 0.99% | Download CIF |
| UMA Best | P32 (145) | 9.703 | 9.703 | 13.825 | 90.00 | 90.00 | 120.00 | -767.410 eV | 0.02% | Download CIF |
| GAFF+MACE | P32 (145) | 9.343 | 9.343 | 13.662 | 90.00 | 90.00 | 120.00 | -770.797 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P32 (145) | 9.460 | 9.460 | 13.496 | 90.00 | 90.00 | 120.00 | -95129.034 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P32 (145) | 9.715 | 9.715 | 13.870 | 90.00 | 90.00 | 120.00 | -767.377 eV | 0.12% | 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.