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 | P212121 (19) | 6.270 | 9.456 | 23.600 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.163 | 9.410 | 22.869 | 90.00 | 90.00 | 90.00 | -926.694 eV | 0.88% | Download CIF |
| MACE-OFF | P212121 (19) | 6.337 | 9.014 | 23.459 | 90.00 | 90.00 | 90.00 | -138094.831 kJ/mol | 1.06% | Download CIF |
| UMA Best | P212121 (19) | 6.290 | 9.493 | 23.661 | 90.00 | 90.00 | 90.00 | -923.066 eV | 0.16% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.163 | 9.440 | 22.785 | 90.00 | 90.00 | 90.00 | -926.742 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.256 | 9.127 | 22.937 | 90.00 | 90.00 | 90.00 | -138094.874 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.312 | 9.612 | 23.507 | 90.00 | 90.00 | 90.00 | -922.864 eV | 0.45% | 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.