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) | 10.932 | 13.069 | 14.208 | 90.00 | 99.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.876 | 13.055 | 14.128 | 90.00 | 98.66 | 90.00 | -1355.610 eV | 0.23% | Download CIF |
| MACE-OFF | P21/c (14) | 10.829 | 12.973 | 13.870 | 90.00 | 99.70 | 90.00 | -149796.085 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 10.936 | 13.075 | 14.213 | 90.00 | 99.00 | 90.00 | -1350.298 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.770 | 13.204 | 13.894 | 90.00 | 97.16 | 90.00 | -1355.675 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.857 | 12.854 | 14.063 | 90.00 | 99.74 | 90.00 | -149796.098 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.935 | 13.083 | 14.412 | 90.00 | 98.85 | 90.00 | -1350.134 eV | 0.28% | 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.