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) | 4.973 | 12.183 | 14.586 | 90.00 | 92.32 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.130 | 12.599 | 14.568 | 90.00 | 91.48 | 90.00 | -600.867 eV | 1.19% | Download CIF |
| MACE-OFF Best | P21 (4) | 4.958 | 12.344 | 14.482 | 90.00 | 92.56 | 90.00 | -81166.202 kJ/mol | 0.41% | Download CIF |
| UMA | P21 (4) | 5.055 | 12.448 | 14.745 | 90.00 | 92.23 | 90.00 | -599.235 eV | 0.83% | Download CIF |
| GAFF+MACE | P212121 (19) | 3.657 | 15.445 | 16.277 | 90.00 | 90.00 | 90.00 | -601.672 eV | 11.02% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.169 | 13.977 | 14.979 | 90.00 | 90.00 | 90.00 | -81166.272 kJ/mol | 5.81% | Download CIF |
| GAFF+UMA | P212121 (19) | 3.925 | 15.223 | 15.557 | 90.00 | 90.00 | 90.00 | -599.023 eV | 9.00% | 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.