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) | 4.699 | 15.932 | 20.988 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 4.625 | 15.568 | 20.201 | 90.00 | 90.00 | 90.00 | -996.413 eV | 1.27% | Download CIF |
| MACE-OFF | Pbcn (60) | 4.809 | 15.319 | 20.479 | 90.00 | 90.00 | 90.00 | -128392.720 kJ/mol | 1.44% | Download CIF |
| UMA Best | Pbcn (60) | 4.620 | 15.902 | 20.838 | 90.00 | 90.00 | 90.00 | -991.643 eV | 0.43% | Download CIF |
| GAFF+MACE | Pbcn (60) | 4.614 | 15.611 | 20.111 | 90.00 | 90.00 | 90.00 | -996.375 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 4.791 | 15.388 | 20.456 | 90.00 | 90.00 | 90.00 | -128392.706 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | Pbcn (60) | 4.588 | 15.931 | 20.812 | 90.00 | 90.00 | 90.00 | -991.653 eV | 0.54% | 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.