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) | 8.607 | 7.186 | 11.184 | 90.00 | 110.98 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.832 | 7.221 | 10.369 | 90.00 | 113.27 | 90.00 | -429.348 eV | 1.94% | Download CIF |
| MACE-OFF | P21 (4) | 8.379 | 7.151 | 10.990 | 90.00 | 109.93 | 90.00 | -56765.310 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21 (4) | 8.611 | 7.194 | 11.195 | 90.00 | 110.98 | 90.00 | -428.897 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 8.927 | 7.239 | 10.239 | 90.00 | 112.72 | 90.00 | -429.353 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.292 | 7.122 | 10.858 | 90.00 | 107.65 | 90.00 | -56765.303 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21 (4) | 8.649 | 7.205 | 10.917 | 90.00 | 109.27 | 90.00 | -428.836 eV | 0.68% | 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.