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 | Pbcn (60) | 13.298 | 7.548 | 29.095 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 13.201 | 7.566 | 29.190 | 90.00 | 90.00 | 90.00 | -1905.332 eV | 0.21% | Download CIF |
| MACE-OFF | Pbcn (60) | 12.986 | 7.504 | 28.919 | 90.00 | 90.00 | 90.00 | -256308.293 kJ/mol | 0.59% | Download CIF |
| UMA Best | Pbcn (60) | 13.298 | 7.551 | 29.113 | 90.00 | 90.00 | 90.00 | -1901.395 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbcn (60) | 12.894 | 7.641 | 29.413 | 90.00 | 90.00 | 90.00 | -1905.190 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 12.855 | 7.403 | 29.415 | 90.00 | 90.00 | 90.00 | -256308.157 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | Pbcn (60) | 13.158 | 7.451 | 29.528 | 90.00 | 90.00 | 90.00 | -1901.060 eV | 0.64% | 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.