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) | 9.696 | 9.875 | 13.896 | 83.21 | 80.18 | 89.22 | - | - | Download CIF |
| MACE | P-1 (2) | 9.676 | 9.883 | 13.425 | 98.39 | 98.19 | 91.41 | -862.482 eV | 3.89% | Download CIF |
| MACE-OFF | P-1 (2) | 9.366 | 9.578 | 13.901 | 82.05 | 81.37 | 86.52 | -95112.112 kJ/mol | 1.54% | Download CIF |
| UMA Best | P-1 (2) | 9.530 | 9.807 | 13.895 | 82.95 | 80.87 | 89.16 | -858.311 eV | 0.50% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.693 | 9.971 | 13.749 | 91.49 | 109.00 | 90.82 | -862.184 eV | 3.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.569 | 9.825 | 13.251 | 75.65 | 83.16 | 85.21 | -95111.953 kJ/mol | 2.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.843 | 10.029 | 13.193 | 76.55 | 84.45 | 88.38 | -857.936 eV | 2.45% | 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.