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) | 8.006 | 12.990 | 15.449 | 90.00 | 110.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.849 | 12.792 | 14.866 | 90.00 | 113.67 | 90.00 | -966.013 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 7.911 | 12.533 | 15.073 | 90.00 | 112.09 | 90.00 | -119781.745 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 7.964 | 12.956 | 15.482 | 90.00 | 110.36 | 90.00 | -964.779 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.849 | 12.830 | 14.738 | 90.00 | 112.97 | 90.00 | -966.020 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.872 | 12.405 | 15.207 | 90.00 | 112.26 | 90.00 | -119781.828 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.958 | 12.766 | 15.183 | 90.00 | 106.96 | 90.00 | -964.757 eV | 1.00% | 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.