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) | 7.511 | 10.185 | 12.331 | 89.17 | 76.27 | 69.03 | - | - | Download CIF |
| MACE | P-1 (2) | 7.464 | 9.877 | 12.268 | 85.60 | 75.20 | 68.71 | -591.736 eV | 1.15% | Download CIF |
| MACE-OFF | P-1 (2) | 7.404 | 10.061 | 12.071 | 88.63 | 76.22 | 68.50 | -63572.041 kJ/mol | 0.89% | Download CIF |
| UMA Best | P-1 (2) | 7.514 | 10.188 | 12.338 | 89.17 | 76.28 | 69.02 | -588.373 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.491 | 9.791 | 12.349 | 84.34 | 75.74 | 68.12 | -591.756 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.392 | 10.057 | 12.041 | 81.68 | 76.91 | 68.63 | -63572.029 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.491 | 10.222 | 12.343 | 89.39 | 77.43 | 68.73 | -588.314 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.