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) | 9.095 | 7.094 | 19.424 | 90.00 | 101.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.228 | 6.747 | 18.983 | 90.00 | 105.22 | 90.00 | -790.560 eV | 1.76% | Download CIF |
| MACE-OFF | P21/c (14) | 8.922 | 6.834 | 18.911 | 90.00 | 101.51 | 90.00 | -107978.414 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 9.141 | 7.161 | 19.369 | 90.00 | 102.53 | 90.00 | -780.974 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.021 | 7.310 | 18.115 | 90.00 | 104.20 | 90.00 | -790.361 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.890 | 6.906 | 18.919 | 90.00 | 101.24 | 90.00 | -107978.373 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.089 | 7.201 | 19.223 | 90.00 | 101.63 | 90.00 | -780.909 eV | 0.44% | 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.