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 | P3221 (154) | 9.939 | 9.939 | 24.629 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P3221 (154) | 9.725 | 9.725 | 23.473 | 90.00 | 90.00 | 120.00 | -1345.455 eV | 1.50% | Download CIF |
| MACE-OFF | P3221 (154) | 9.529 | 9.529 | 24.898 | 90.00 | 90.00 | 120.00 | -122793.298 kJ/mol | 1.56% | Download CIF |
| UMA Best | P3221 (154) | 9.941 | 9.941 | 24.635 | 90.00 | 90.00 | 120.00 | -1342.115 eV | 0.01% | Download CIF |
| GAFF+MACE | P3221 (154) | 9.460 | 9.460 | 24.698 | 90.00 | 90.00 | 120.00 | -1345.482 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P3221 (154) | 9.468 | 9.468 | 25.253 | 90.00 | 90.00 | 120.00 | -122793.290 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P3221 (154) | 9.607 | 9.607 | 24.949 | 90.00 | 90.00 | 120.00 | -1342.106 eV | 1.33% | 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.