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 | Pbcn (60) | 10.604 | 12.990 | 18.117 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 9.731 | 12.944 | 19.187 | 90.00 | 90.00 | 90.00 | -1660.784 eV | 2.41% | Download CIF |
| MACE-OFF | Pbcn (60) | 10.406 | 12.574 | 17.422 | 90.00 | 90.00 | 90.00 | -190804.888 kJ/mol | 1.48% | Download CIF |
| UMA Best | Pbcn (60) | 10.557 | 12.973 | 18.035 | 90.00 | 90.00 | 90.00 | -1655.039 eV | 0.17% | Download CIF |
| GAFF+MACE | Pbcn (60) | 8.716 | 12.849 | 22.231 | 90.00 | 90.00 | 90.00 | -1660.532 eV | 6.93% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 9.835 | 12.684 | 18.328 | 90.00 | 90.00 | 90.00 | -190804.627 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | Pbcn (60) | 9.939 | 13.002 | 18.964 | 90.00 | 90.00 | 90.00 | -1654.797 eV | 1.84% | 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.