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 | P-1 (2) | 8.214 | 8.867 | 11.413 | 74.21 | 74.63 | 72.82 | - | - | Download CIF |
| MACE | P-1 (2) | 8.426 | 9.352 | 10.742 | 70.02 | 77.41 | 72.70 | -512.305 eV | 2.98% | Download CIF |
| MACE-OFF | P-1 (2) | 8.185 | 8.899 | 11.465 | 73.28 | 74.70 | 71.64 | -60899.663 kJ/mol | 0.40% | Download CIF |
| UMA | P-1 (2) | 8.349 | 9.049 | 11.500 | 73.30 | 74.74 | 71.79 | -508.462 eV | 0.93% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.310 | 8.974 | 10.863 | 72.99 | 78.66 | 72.79 | -512.290 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.958 | 8.880 | 11.345 | 73.76 | 75.33 | 71.93 | -60899.922 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 8.195 | 8.900 | 11.392 | 74.24 | 75.61 | 72.16 | -508.693 eV | 0.28% | 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.