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) | 6.964 | 16.053 | 12.758 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.752 | 15.661 | 12.546 | 90.00 | 90.00 | 90.00 | -975.233 eV | 1.19% | Download CIF |
| MACE-OFF | Pbca (61) | 7.048 | 15.290 | 12.973 | 90.00 | 90.00 | 90.00 | -135632.739 kJ/mol | 1.27% | Download CIF |
| UMA Best | Pbca (61) | 6.967 | 16.054 | 12.770 | 90.00 | 90.00 | 90.00 | -970.260 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.729 | 15.844 | 12.507 | 90.00 | 90.00 | 90.00 | -975.203 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.051 | 15.608 | 12.661 | 90.00 | 90.00 | 90.00 | -135632.179 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.059 | 15.948 | 12.628 | 90.00 | 90.00 | 90.00 | -969.963 eV | 0.51% | 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.