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) | 11.410 | 19.954 | 14.930 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 11.410 | 19.954 | 14.930 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbca (61) | 11.347 | 19.695 | 14.525 | 90.00 | 90.00 | 90.00 | -312400.005 kJ/mol | 0.76% | Download CIF |
| UMA | Pbca (61) | 11.513 | 20.023 | 15.002 | 90.00 | 90.00 | 90.00 | -2095.074 eV | 0.29% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.410 | 19.954 | 14.930 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.375 | 19.575 | 14.530 | 90.00 | 90.00 | 90.00 | -312399.816 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.554 | 19.706 | 15.014 | 90.00 | 90.00 | 90.00 | -2094.792 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.