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) | 5.019 | 19.203 | 24.566 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.811 | 19.266 | 24.906 | 90.00 | 90.00 | 90.00 | -1567.881 eV | 0.98% | Download CIF |
| MACE-OFF | P212121 (19) | 4.889 | 19.051 | 24.468 | 90.00 | 90.00 | 90.00 | -174317.948 kJ/mol | 0.63% | Download CIF |
| UMA Best | P212121 (19) | 5.020 | 19.211 | 24.577 | 90.00 | 90.00 | 90.00 | -1564.062 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.825 | 19.221 | 24.742 | 90.00 | 90.00 | 90.00 | -1567.908 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.860 | 19.002 | 24.329 | 90.00 | 90.00 | 90.00 | -174318.028 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.971 | 19.161 | 24.582 | 90.00 | 90.00 | 90.00 | -1563.979 eV | 0.21% | 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.