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) | 9.478 | 9.851 | 14.514 | 90.22 | 98.69 | 100.09 | - | - | Download CIF |
| MACE | P-1 (2) | 9.340 | 9.775 | 14.073 | 89.13 | 81.29 | 79.05 | -883.737 eV | 4.54% | Download CIF |
| MACE-OFF Best | P-1 (2) | 9.388 | 9.757 | 14.358 | 90.02 | 98.46 | 100.01 | -97801.958 kJ/mol | 0.54% | Download CIF |
| UMA | P-1 (2) | 9.485 | 9.838 | 14.403 | 89.88 | 81.27 | 79.90 | -879.091 eV | 3.67% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.369 | 10.722 | 12.917 | 77.40 | 80.47 | 73.50 | -884.251 eV | 8.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.274 | 10.516 | 13.143 | 78.79 | 85.28 | 79.69 | -97802.016 kJ/mol | 7.25% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.704 | 10.749 | 13.220 | 77.72 | 85.23 | 76.11 | -878.882 eV | 8.03% | 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.