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) | 10.709 | 11.337 | 13.257 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 10.156 | 11.196 | 12.868 | 90.00 | 90.00 | 90.00 | -996.183 eV | 1.56% | Download CIF |
| MACE-OFF | P212121 (19) | 10.388 | 10.967 | 13.039 | 90.00 | 90.00 | 90.00 | -160090.460 kJ/mol | 1.32% | Download CIF |
| UMA Best | P212121 (19) | 10.717 | 11.341 | 13.259 | 90.00 | 90.00 | 90.00 | -990.252 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.155 | 10.860 | 13.212 | 90.00 | 90.00 | 90.00 | -996.189 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.343 | 11.027 | 13.031 | 90.00 | 90.00 | 90.00 | -160090.457 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.389 | 11.375 | 13.146 | 90.00 | 90.00 | 90.00 | -990.079 eV | 0.69% | 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.