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) | 12.823 | 21.889 | 13.869 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.859 | 21.964 | 13.424 | 90.00 | 90.00 | 90.00 | - | 0.64% | Download CIF |
| MACE-OFF | Pbca (61) | 12.434 | 21.546 | 13.464 | 90.00 | 90.00 | 90.00 | -226223.872 kJ/mol | 1.25% | Download CIF |
| UMA | Pbca (61) | 12.676 | 21.763 | 13.775 | 90.00 | 90.00 | 90.00 | -2725.239 eV | 0.40% | Download CIF |
| GAFF+MACE Best | Pbca (61) | 12.823 | 21.889 | 13.869 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.501 | 21.536 | 13.484 | 90.00 | 90.00 | 90.00 | -226223.856 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.698 | 21.667 | 13.716 | 90.00 | 90.00 | 90.00 | -2725.263 eV | 0.52% | 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.