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) | 20.670 | 13.286 | 14.619 | 90.00 | 109.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 21.122 | 13.450 | 14.205 | 90.00 | 108.68 | 90.00 | -2519.146 eV | 1.12% | Download CIF |
| MACE-OFF | P21/c (14) | 20.310 | 12.991 | 14.416 | 90.00 | 109.50 | 90.00 | -274640.864 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 20.590 | 13.269 | 14.397 | 90.00 | 109.26 | 90.00 | -2512.676 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.893 | 13.268 | 14.353 | 90.00 | 109.76 | 90.00 | -2517.404 eV | 0.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.207 | 13.009 | 14.527 | 90.00 | 110.93 | 90.00 | -274640.752 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.478 | 13.342 | 14.411 | 90.00 | 109.87 | 90.00 | -2512.469 eV | 0.49% | 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.