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) | 11.339 | 4.938 | 15.183 | 90.00 | 91.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.111 | 4.930 | 15.179 | 90.00 | 91.07 | 90.00 | -588.183 eV | 0.43% | Download CIF |
| MACE-OFF | P21/c (14) | 10.790 | 5.056 | 14.933 | 90.00 | 94.71 | 90.00 | -82029.483 kJ/mol | 1.75% | Download CIF |
| UMA Best | P21/c (14) | 11.343 | 4.947 | 15.203 | 90.00 | 91.71 | 90.00 | -585.536 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.123 | 4.926 | 15.124 | 90.00 | 90.57 | 90.00 | -588.189 eV | 0.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.933 | 5.070 | 14.479 | 90.00 | 91.03 | 90.00 | -82029.355 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.181 | 5.067 | 14.955 | 90.00 | 91.03 | 90.00 | -585.407 eV | 0.99% | 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.