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 | C2/c (15) | 26.577 | 11.821 | 9.732 | 90.00 | 91.50 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.675 | 11.657 | 9.819 | 90.00 | 92.14 | 90.00 | -1991.943 eV | 1.01% | Download CIF |
| MACE-OFF | C2/c (15) | 25.761 | 11.292 | 9.841 | 90.00 | 93.08 | 90.00 | -219858.645 kJ/mol | 1.59% | Download CIF |
| UMA Best | C2/c (15) | 26.466 | 11.709 | 9.724 | 90.00 | 91.85 | 90.00 | -1985.388 eV | 0.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.716 | 11.715 | 14.016 | 67.88 | 87.86 | 88.78 | -995.941 eV | 20.56% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.723 | 11.318 | 13.762 | 68.46 | 87.80 | 89.34 | -109929.266 kJ/mol | 20.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.677 | 11.577 | 14.058 | 68.30 | 87.30 | 89.44 | -992.667 eV | 20.80% | 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.