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) | 9.732 | 9.978 | 12.382 | 87.05 | 71.77 | 70.97 | - | - | Download CIF |
| MACE | P-1 (2) | 9.785 | 9.851 | 11.705 | 88.03 | 73.81 | 72.37 | -725.183 eV | 1.62% | Download CIF |
| MACE-OFF | P-1 (2) | 9.557 | 9.859 | 12.263 | 87.23 | 71.40 | 71.04 | -72372.887 kJ/mol | 0.72% | Download CIF |
| UMA Best | P-1 (2) | 9.737 | 9.981 | 12.389 | 87.07 | 71.77 | 70.98 | -723.769 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.528 | 9.749 | 12.150 | 88.43 | 73.85 | 74.48 | -724.435 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.612 | 9.791 | 12.348 | 86.79 | 69.93 | 72.71 | -72372.672 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.760 | 9.830 | 12.369 | 86.63 | 71.35 | 73.31 | -723.548 eV | 0.60% | 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.