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) | 16.504 | 11.703 | 16.631 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 16.346 | 11.685 | 15.962 | 90.00 | 90.00 | 90.00 | -2160.098 eV | 0.85% | Download CIF |
| MACE-OFF | Pbcn (60) | 16.304 | 11.427 | 15.938 | 90.00 | 90.00 | 90.00 | -257288.128 kJ/mol | 1.29% | Download CIF |
| UMA Best | Pbcn (60) | 16.507 | 11.704 | 16.632 | 90.00 | 90.00 | 90.00 | -2150.454 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbcn (60) | 16.411 | 11.478 | 16.293 | 90.00 | 90.00 | 90.00 | -2159.695 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 16.402 | 11.352 | 15.998 | 90.00 | 90.00 | 90.00 | -257287.930 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | Pbcn (60) | 16.521 | 11.567 | 16.532 | 90.00 | 90.00 | 90.00 | -2150.134 eV | 0.31% | 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.