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) | 9.805 | 10.885 | 13.570 | 106.84 | 101.17 | 105.34 | - | - | Download CIF |
| MACE | P-1 (2) | 9.842 | 10.152 | 12.845 | 101.11 | 101.71 | 107.43 | -818.285 eV | 2.85% | Download CIF |
| MACE-OFF | P-1 (2) | 9.590 | 10.618 | 12.677 | 103.51 | 99.05 | 108.75 | -90652.560 kJ/mol | 2.69% | Download CIF |
| UMA Best | P-1 (2) | 9.830 | 10.696 | 13.013 | 103.84 | 99.89 | 107.29 | -815.559 eV | 1.59% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.801 | 10.176 | 12.830 | 100.77 | 101.31 | 107.72 | -818.285 eV | 2.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.457 | 10.877 | 12.606 | 103.74 | 99.56 | 108.38 | -90652.548 kJ/mol | 2.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.576 | 11.047 | 12.921 | 104.36 | 99.44 | 107.14 | -815.537 eV | 1.99% | 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.