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) | 7.392 | 13.140 | 20.300 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 7.190 | 13.429 | 19.209 | 90.00 | 90.00 | 90.00 | -1321.915 eV | 1.72% | Download CIF |
| MACE-OFF | Pbcn (60) | 7.016 | 13.462 | 19.017 | 90.00 | 90.00 | 90.00 | -133392.115 kJ/mol | 2.31% | Download CIF |
| UMA Best | Pbcn (60) | 7.158 | 13.482 | 19.825 | 90.00 | 90.00 | 90.00 | -1317.221 eV | 1.35% | Download CIF |
| GAFF+MACE | Pbcn (60) | 7.118 | 13.478 | 19.204 | 90.00 | 90.00 | 90.00 | -1321.918 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 6.986 | 13.485 | 18.958 | 90.00 | 90.00 | 90.00 | -133392.140 kJ/mol | 2.45% | Download CIF |
| GAFF+UMA | Pbcn (60) | 7.170 | 13.620 | 19.323 | 90.00 | 90.00 | 90.00 | -1317.460 eV | 1.91% | 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.