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 | Pna21 (33) | 13.766 | 24.993 | 3.699 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.285 | 25.037 | 3.775 | 90.00 | 90.00 | 90.00 | -919.669 eV | 0.95% | Download CIF |
| MACE-OFF | Pna21 (33) | 13.383 | 24.936 | 3.686 | 90.00 | 90.00 | 90.00 | -109600.979 kJ/mol | 0.56% | Download CIF |
| UMA Best | Pna21 (33) | 13.724 | 24.940 | 3.750 | 90.00 | 90.00 | 90.00 | -916.934 eV | 0.31% | Download CIF |
| GAFF+MACE | Pna21 (33) | 13.280 | 24.947 | 3.788 | 90.00 | 90.00 | 90.00 | -919.655 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 13.257 | 24.963 | 3.727 | 90.00 | 90.00 | 90.00 | -109600.964 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | Pna21 (33) | 13.550 | 24.993 | 3.799 | 90.00 | 90.00 | 90.00 | -916.854 eV | 0.71% | 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.