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) | 6.401 | 8.365 | 16.094 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.551 | 8.798 | 16.869 | 90.00 | 90.00 | 90.00 | -571.645 eV | 2.06% | Download CIF |
| MACE-OFF | Pbca (61) | 6.016 | 8.790 | 15.655 | 90.00 | 90.00 | 90.00 | -113576.485 kJ/mol | 2.30% | Download CIF |
| UMA Best | Pbca (61) | 6.537 | 8.503 | 16.300 | 90.00 | 90.00 | 90.00 | -571.909 eV | 0.84% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.979 | 8.204 | 16.917 | 90.00 | 90.00 | 90.00 | -571.430 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.204 | 8.459 | 15.444 | 90.00 | 90.00 | 90.00 | -113576.378 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.858 | 8.157 | 16.113 | 90.00 | 90.00 | 90.00 | -571.842 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.