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) | 6.154 | 10.028 | 12.043 | 101.12 | 90.25 | 102.80 | - | - | Download CIF |
| MACE | P-1 (2) | 5.429 | 10.228 | 12.723 | 80.26 | 88.61 | 76.67 | -471.428 eV | 7.74% | Download CIF |
| MACE-OFF | P-1 (2) | 6.044 | 9.887 | 11.747 | 80.32 | 89.18 | 76.02 | -55072.784 kJ/mol | 5.45% | Download CIF |
| UMA Best | P-1 (2) | 6.142 | 10.029 | 12.029 | 101.05 | 90.01 | 102.89 | -470.331 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.863 | 9.944 | 12.241 | 80.56 | 87.87 | 75.72 | -471.254 eV | 5.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.056 | 9.722 | 11.864 | 98.53 | 90.18 | 103.41 | -55072.789 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.165 | 9.848 | 12.103 | 99.62 | 90.88 | 103.15 | -470.257 eV | 0.64% | 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.