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) | 7.720 | 16.200 | 18.058 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.795 | 15.577 | 17.578 | 90.00 | 90.00 | 90.00 | -1513.059 eV | 1.25% | Download CIF |
| MACE-OFF | P212121 (19) | 7.666 | 15.363 | 18.208 | 90.00 | 90.00 | 90.00 | -169727.733 kJ/mol | 1.12% | Download CIF |
| UMA Best | P212121 (19) | 7.724 | 16.203 | 18.069 | 90.00 | 90.00 | 90.00 | -1512.162 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.917 | 14.919 | 17.878 | 90.00 | 90.00 | 90.00 | -1513.190 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.708 | 15.199 | 18.326 | 90.00 | 90.00 | 90.00 | -169727.648 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.777 | 15.991 | 18.117 | 90.00 | 90.00 | 90.00 | -1511.845 eV | 0.39% | 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.