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 | P-1 (2) | 10.258 | 10.876 | 12.051 | 112.39 | 97.26 | 111.68 | - | - | Download CIF |
| MACE | P-1 (2) | 10.472 | 10.518 | 11.225 | 111.66 | 97.97 | 110.46 | -738.028 eV | 2.28% | Download CIF |
| MACE-OFF | P-1 (2) | 10.033 | 10.482 | 11.867 | 112.96 | 97.12 | 110.66 | -79103.770 kJ/mol | 1.38% | Download CIF |
| UMA Best | P-1 (2) | 10.194 | 10.783 | 11.990 | 112.36 | 97.50 | 111.29 | -734.342 eV | 0.39% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.496 | 10.554 | 11.143 | 111.60 | 97.80 | 110.52 | -738.030 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.032 | 10.574 | 11.878 | 112.35 | 97.14 | 112.43 | -79103.764 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.194 | 10.735 | 11.997 | 112.01 | 97.62 | 111.89 | -734.343 eV | 0.48% | 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.