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 (4) | 6.029 | 10.750 | 11.652 | 90.00 | 92.97 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.985 | 10.598 | 11.498 | 90.00 | 91.66 | 90.00 | -525.420 eV | 0.70% | Download CIF |
| MACE-OFF | P21 (4) | 5.928 | 10.675 | 11.400 | 90.00 | 92.32 | 90.00 | -53041.283 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21 (4) | 6.035 | 10.756 | 11.663 | 90.00 | 92.96 | 90.00 | -522.856 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 5.866 | 10.765 | 11.480 | 90.00 | 90.37 | 90.00 | -525.396 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.790 | 10.913 | 11.457 | 90.00 | 91.84 | 90.00 | -53041.219 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21 (4) | 5.954 | 10.951 | 11.660 | 90.00 | 90.56 | 90.00 | -522.802 eV | 0.75% | 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.