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) | 19.979 | 10.796 | 12.415 | 90.00 | 109.82 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.504 | 10.336 | 12.079 | 90.00 | 110.69 | 90.00 | -1701.678 eV | 1.68% | Download CIF |
| MACE-OFF | C2/c (15) | 20.255 | 10.291 | 12.256 | 90.00 | 110.65 | 90.00 | -202600.634 kJ/mol | 1.30% | Download CIF |
| UMA Best | C2/c (15) | 19.986 | 10.798 | 12.417 | 90.00 | 109.82 | 90.00 | -1690.279 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.882 | 9.665 | 12.582 | 90.00 | 114.84 | 90.00 | -1701.712 eV | 4.02% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.635 | 10.094 | 12.359 | 90.00 | 111.97 | 90.00 | -202600.615 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | C2/c (15) | 24.079 | 9.060 | 13.699 | 90.00 | 122.54 | 90.00 | -1688.699 eV | 9.00% | 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.