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) | 6.720 | 10.119 | 18.576 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.220 | 10.099 | 20.047 | 90.00 | 90.00 | 90.00 | -893.187 eV | 2.59% | Download CIF |
| MACE-OFF | P212121 (19) | 6.589 | 9.927 | 18.496 | 90.00 | 90.00 | 90.00 | -105599.960 kJ/mol | 0.71% | Download CIF |
| UMA Best | P212121 (19) | 6.748 | 10.150 | 18.657 | 90.00 | 90.00 | 90.00 | -891.185 eV | 0.19% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.723 | 9.908 | 18.955 | 90.00 | 90.00 | 90.00 | -892.635 eV | 0.69% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.779 | 9.696 | 18.634 | 90.00 | 90.00 | 90.00 | -105599.817 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.870 | 9.950 | 18.905 | 90.00 | 90.00 | 90.00 | -890.768 eV | 0.94% | 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.