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) | 8.445 | 9.544 | 14.820 | 72.66 | 77.37 | 75.59 | - | - | Download CIF |
| MACE | P-1 (2) | 8.203 | 9.345 | 14.626 | 73.47 | 77.92 | 75.00 | -699.786 eV | 1.22% | Download CIF |
| MACE-OFF | P-1 (2) | 8.366 | 9.384 | 14.256 | 107.90 | 95.52 | 104.82 | -84691.989 kJ/mol | 8.72% | Download CIF |
| UMA Best | P-1 (2) | 8.453 | 9.553 | 14.825 | 72.58 | 77.31 | 75.59 | -697.976 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.979 | 9.599 | 14.373 | 77.76 | 78.34 | 76.81 | -699.793 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.034 | 9.219 | 14.811 | 107.95 | 97.55 | 101.89 | -84692.017 kJ/mol | 8.96% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.227 | 9.678 | 14.675 | 75.46 | 77.44 | 78.20 | -697.971 eV | 1.33% | 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.