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) | 9.982 | 11.745 | 17.113 | 98.67 | 97.86 | 107.96 | - | - | Download CIF |
| MACE | P-1 (2) | 9.659 | 11.461 | 16.463 | 97.06 | 98.74 | 109.09 | -1186.720 eV | 1.91% | Download CIF |
| MACE-OFF | P-1 (2) | 9.657 | 11.394 | 16.742 | 98.41 | 98.44 | 108.11 | -94500.711 kJ/mol | 1.50% | Download CIF |
| UMA Best | P-1 (2) | 9.950 | 11.713 | 17.105 | 98.63 | 98.06 | 107.86 | -1180.882 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.661 | 11.293 | 16.744 | 98.23 | 98.51 | 107.48 | -1186.389 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.723 | 11.284 | 16.981 | 98.06 | 98.82 | 107.67 | -94500.597 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.817 | 11.392 | 17.038 | 98.20 | 98.66 | 107.61 | -1180.838 eV | 1.00% | 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.