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/c (14) | 10.362 | 12.178 | 14.514 | 90.00 | 133.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.333 | 11.746 | 14.272 | 90.00 | 133.27 | 90.00 | -872.309 eV | 0.97% | Download CIF |
| MACE-OFF | P21/c (14) | 10.124 | 12.103 | 14.298 | 90.00 | 133.48 | 90.00 | -109490.064 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 10.376 | 12.187 | 14.540 | 90.00 | 133.90 | 90.00 | -868.945 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.363 | 11.562 | 14.166 | 90.00 | 132.34 | 90.00 | -872.327 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.060 | 11.880 | 14.162 | 90.00 | 132.44 | 90.00 | -109489.962 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.298 | 11.874 | 14.255 | 90.00 | 132.82 | 90.00 | -868.709 eV | 0.91% | 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.