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) | 9.313 | 10.922 | 12.762 | 87.14 | 69.55 | 73.45 | - | - | Download CIF |
| MACE | P-1 (2) | 9.157 | 10.723 | 12.538 | 82.49 | 69.47 | 74.44 | -810.501 eV | 1.40% | Download CIF |
| MACE-OFF | P-1 (2) | 9.135 | 10.753 | 12.418 | 86.84 | 68.66 | 73.30 | -88358.331 kJ/mol | 1.15% | Download CIF |
| UMA Best | P-1 (2) | 9.263 | 10.867 | 12.676 | 86.74 | 69.06 | 73.73 | -806.888 eV | 0.39% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.081 | 10.867 | 12.298 | 82.17 | 71.73 | 73.58 | -810.500 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.961 | 10.917 | 12.354 | 80.27 | 70.08 | 72.87 | -88358.307 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.091 | 11.064 | 12.526 | 81.00 | 70.24 | 73.74 | -806.856 eV | 1.58% | 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.