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) | 7.565 | 8.977 | 11.577 | 77.31 | 88.90 | 86.76 | - | - | Download CIF |
| MACE | P-1 (2) | 7.535 | 8.925 | 11.447 | 77.00 | 88.61 | 86.64 | -525.585 eV | 0.42% | Download CIF |
| MACE-OFF | P-1 (2) | 7.435 | 8.819 | 11.316 | 77.52 | 88.96 | 86.35 | -61089.553 kJ/mol | 1.02% | Download CIF |
| UMA Best | P-1 (2) | 7.566 | 8.988 | 11.591 | 77.32 | 88.90 | 86.70 | -524.678 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.207 | 9.179 | 11.162 | 76.62 | 69.58 | 78.33 | -525.226 eV | 5.02% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.034 | 8.764 | 11.194 | 74.43 | 74.01 | 87.14 | -61089.364 kJ/mol | 3.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.334 | 9.043 | 11.314 | 72.71 | 72.67 | 83.33 | -524.451 eV | 4.44% | 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.