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) | 8.828 | 11.327 | 15.309 | 78.01 | 88.32 | 84.92 | - | - | Download CIF |
| MACE | P-1 (2) | 9.039 | 11.365 | 14.597 | 77.65 | 88.82 | 85.06 | -1006.903 eV | 1.32% | Download CIF |
| MACE-OFF | P-1 (2) | 8.708 | 11.003 | 15.133 | 78.25 | 88.21 | 84.66 | -97734.502 kJ/mol | 0.95% | Download CIF |
| UMA Best | P-1 (2) | 8.831 | 11.331 | 15.315 | 78.01 | 88.32 | 84.92 | -1002.458 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.801 | 11.056 | 15.458 | 79.56 | 88.06 | 85.72 | -1006.659 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.677 | 10.846 | 15.422 | 79.38 | 88.01 | 84.94 | -97734.497 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.788 | 11.109 | 15.612 | 79.17 | 87.95 | 85.42 | -1002.404 eV | 0.91% | 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.