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) | 28.573 | 9.739 | 8.757 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 26.954 | 9.426 | 9.374 | 90.00 | 90.00 | 90.00 | -1425.543 eV | 2.66% | Download CIF |
| MACE-OFF | Pbcn (60) | 28.178 | 9.778 | 8.402 | 90.00 | 90.00 | 90.00 | -281603.607 kJ/mol | 0.97% | Download CIF |
| UMA Best | Pbcn (60) | 28.763 | 9.827 | 8.765 | 90.00 | 90.00 | 90.00 | -1418.514 eV | 0.28% | Download CIF |
| GAFF+MACE | Pbcn (60) | 26.966 | 9.419 | 9.373 | 90.00 | 90.00 | 90.00 | -1425.541 eV | 2.66% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 29.562 | 9.692 | 8.056 | 90.00 | 90.00 | 90.00 | -281603.528 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | Pbcn (60) | 30.693 | 9.595 | 8.282 | 90.00 | 90.00 | 90.00 | -1418.285 eV | 2.39% | 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.