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) | 5.827 | 41.640 | 6.872 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 5.805 | 40.099 | 6.617 | 90.00 | 90.00 | 90.00 | -1126.573 eV | 1.30% | Download CIF |
| MACE-OFF | Pbca (61) | 5.759 | 40.846 | 6.412 | 90.00 | 90.00 | 90.00 | -130711.637 kJ/mol | 1.63% | Download CIF |
| UMA Best | Pbca (61) | 5.830 | 41.652 | 6.872 | 90.00 | 90.00 | 90.00 | -1126.854 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 5.868 | 39.898 | 6.634 | 90.00 | 90.00 | 90.00 | -1126.225 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 5.838 | 41.160 | 6.400 | 90.00 | 90.00 | 90.00 | -130711.313 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.012 | 41.360 | 6.757 | 90.00 | 90.00 | 90.00 | -1126.646 eV | 0.92% | 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.