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) | 6.985 | 12.309 | 26.893 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 6.981 | 12.286 | 26.861 | 90.00 | 90.00 | 90.00 | -1545.203 eV | 0.06% | Download CIF |
| MACE-OFF | P212121 (19) | 6.866 | 12.183 | 26.794 | 90.00 | 90.00 | 90.00 | -203100.637 kJ/mol | 0.52% | Download CIF |
| UMA | P212121 (19) | 7.046 | 12.337 | 27.032 | 90.00 | 90.00 | 90.00 | -1540.393 eV | 0.27% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.874 | 12.214 | 26.864 | 90.00 | 90.00 | 90.00 | -1545.233 eV | 0.41% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.759 | 12.244 | 26.878 | 90.00 | 90.00 | 90.00 | -203100.615 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.952 | 12.463 | 27.171 | 90.00 | 90.00 | 90.00 | -1540.287 eV | 0.46% | 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.