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 | Pbca (61) | 7.730 | 23.010 | 9.970 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.750 | 22.931 | 10.069 | 90.00 | 90.00 | 90.00 | -1150.402 eV | 0.27% | Download CIF |
| MACE-OFF | Pbca (61) | 7.316 | 23.029 | 9.849 | 90.00 | 90.00 | 90.00 | -140709.763 kJ/mol | 1.11% | Download CIF |
| UMA Best | Pbca (61) | 7.724 | 22.986 | 9.965 | 90.00 | 90.00 | 90.00 | -1148.733 eV | 0.04% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.966 | 22.855 | 9.893 | 90.00 | 90.00 | 90.00 | -1150.386 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.892 | 22.411 | 9.318 | 90.00 | 90.00 | 90.00 | -140709.955 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.043 | 22.955 | 9.426 | 90.00 | 90.00 | 90.00 | -1148.352 eV | 1.62% | 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.