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) | 27.634 | 8.122 | 15.741 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 27.274 | 7.990 | 15.414 | 90.00 | 90.00 | 90.00 | -2347.300 eV | 0.84% | Download CIF |
| MACE-OFF | Pbcn (60) | 27.084 | 8.044 | 15.604 | 90.00 | 90.00 | 90.00 | -322526.855 kJ/mol | 0.64% | Download CIF |
| UMA Best | Pbcn (60) | 27.637 | 8.123 | 15.744 | 90.00 | 90.00 | 90.00 | -2337.089 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbcn (60) | 27.299 | 7.983 | 15.396 | 90.00 | 90.00 | 90.00 | -2347.311 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 26.949 | 8.088 | 15.660 | 90.00 | 90.00 | 90.00 | -322526.709 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | Pbcn (60) | 27.595 | 8.115 | 15.861 | 90.00 | 90.00 | 90.00 | -2336.744 eV | 0.17% | 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.