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 | Cc (9) | 10.954 | 12.571 | 10.326 | 90.00 | 121.58 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.989 | 12.608 | 9.983 | 90.00 | 122.30 | 90.00 | -745.351 eV | 0.72% | Download CIF |
| MACE-OFF | Cc (9) | 11.054 | 12.263 | 10.214 | 90.00 | 122.64 | 90.00 | -142525.741 kJ/mol | 0.84% | Download CIF |
| UMA | Cc (9) | 11.146 | 12.675 | 10.492 | 90.00 | 121.41 | 90.00 | -745.451 eV | 0.71% | Download CIF |
| GAFF+MACE | Cc (9) | 10.955 | 12.648 | 9.972 | 90.00 | 122.11 | 90.00 | -745.349 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 11.056 | 12.264 | 10.207 | 90.00 | 122.63 | 90.00 | -142525.742 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA Best | Cc (9) | 11.098 | 12.692 | 10.494 | 90.00 | 121.63 | 90.00 | -745.405 eV | 0.66% | 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.