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 | P21/c (14) | 10.460 | 11.007 | 12.303 | 90.00 | 99.41 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.460 | 11.007 | 12.303 | 90.00 | 99.41 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 10.107 | 11.700 | 11.850 | 90.00 | 100.48 | 90.00 | -171563.002 kJ/mol | 2.32% | Download CIF |
| UMA | P21/c (14) | 10.567 | 11.158 | 12.454 | 90.00 | 99.30 | 90.00 | -775.629 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.460 | 11.007 | 12.303 | 90.00 | 99.41 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.188 | 10.841 | 11.936 | 90.00 | 91.49 | 90.00 | -171562.331 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.588 | 11.047 | 12.379 | 90.00 | 95.52 | 90.00 | -775.584 eV | 0.73% | 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.