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 | P21 (4) | 7.072 | 9.922 | 19.048 | 90.00 | 95.25 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.897 | 9.501 | 18.767 | 90.00 | 95.31 | 90.00 | -873.642 eV | 1.37% | Download CIF |
| MACE-OFF | P21 (4) | 6.874 | 9.512 | 18.648 | 90.00 | 93.99 | 90.00 | -89761.548 kJ/mol | 1.62% | Download CIF |
| UMA Best | P21 (4) | 6.962 | 9.785 | 18.922 | 90.00 | 94.41 | 90.00 | -866.720 eV | 0.68% | Download CIF |
| GAFF+MACE | P21 (4) | 7.002 | 9.318 | 18.720 | 90.00 | 95.30 | 90.00 | -873.635 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.917 | 9.406 | 18.586 | 90.00 | 95.85 | 90.00 | -89761.591 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21 (4) | 7.036 | 9.668 | 19.155 | 90.00 | 97.70 | 90.00 | -866.506 eV | 0.83% | 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.