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) | 7.108 | 10.767 | 18.929 | 90.00 | 91.47 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.108 | 10.767 | 18.929 | 90.00 | 91.47 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 7.081 | 10.639 | 18.606 | 90.00 | 91.83 | 90.00 | -115778.286 kJ/mol | 0.58% | Download CIF |
| UMA | P21/c (14) | 7.110 | 10.767 | 18.939 | 90.00 | 91.48 | 90.00 | -974.469 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.917 | 10.355 | 18.473 | 90.00 | 93.69 | 90.00 | -977.221 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.095 | 10.533 | 18.666 | 90.00 | 90.25 | 90.00 | -115778.215 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.134 | 10.662 | 19.002 | 90.00 | 90.56 | 90.00 | -974.399 eV | 0.37% | 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.