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) | 6.569 | 7.410 | 19.936 | 87.03 | 81.75 | 66.20 | - | - | Download CIF |
| MACE | P-1 (2) | 6.406 | 7.476 | 19.029 | 86.94 | 80.42 | 65.33 | -579.803 eV | 1.53% | Download CIF |
| MACE-OFF | P-1 (2) | 6.568 | 7.202 | 19.019 | 84.73 | 80.31 | 65.06 | -65605.260 kJ/mol | 1.69% | Download CIF |
| UMA Best | P-1 (2) | 6.574 | 7.412 | 19.954 | 87.02 | 81.74 | 66.19 | -577.032 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.445 | 7.382 | 18.920 | 82.90 | 80.42 | 67.09 | -579.831 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.426 | 7.204 | 19.107 | 83.37 | 81.06 | 65.38 | -65605.249 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.438 | 7.318 | 19.743 | 85.12 | 81.97 | 66.76 | -576.979 eV | 0.95% | 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.