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) | 7.080 | 7.338 | 23.086 | 90.00 | 93.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.094 | 7.120 | 22.504 | 90.00 | 92.84 | 90.00 | -812.293 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 6.958 | 7.230 | 22.983 | 90.00 | 92.27 | 90.00 | -81432.945 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 7.084 | 7.341 | 23.102 | 90.00 | 93.04 | 90.00 | -806.334 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.166 | 7.039 | 22.454 | 90.00 | 92.29 | 90.00 | -812.312 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.814 | 7.145 | 24.302 | 90.00 | 92.44 | 90.00 | -81432.883 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.869 | 7.294 | 24.300 | 90.00 | 92.64 | 90.00 | -806.247 eV | 1.51% | 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.