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) | 8.123 | 11.728 | 15.424 | 72.58 | 77.87 | 89.85 | - | - | Download CIF |
| MACE | P-1 (2) | 7.926 | 11.533 | 15.225 | 72.99 | 78.73 | 89.94 | -922.006 eV | 1.02% | Download CIF |
| MACE-OFF | P-1 (2) | 7.967 | 11.434 | 15.069 | 72.01 | 77.84 | 89.89 | -101625.338 kJ/mol | 1.18% | Download CIF |
| UMA Best | P-1 (2) | 8.102 | 11.707 | 15.389 | 72.58 | 77.90 | 89.94 | -919.439 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.834 | 11.426 | 15.250 | 106.64 | 98.24 | 90.70 | -922.023 eV | 6.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.950 | 11.349 | 15.165 | 107.79 | 102.51 | 90.01 | -101625.338 kJ/mol | 6.73% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.087 | 11.547 | 15.487 | 106.88 | 102.58 | 90.46 | -919.368 eV | 5.92% | 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.