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 | P21/c (14) | 12.651 | 12.272 | 13.219 | 90.00 | 108.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.232 | 11.830 | 13.497 | 90.00 | 107.73 | 90.00 | -1266.026 eV | 1.61% | Download CIF |
| MACE-OFF | P21/c (14) | 12.360 | 12.019 | 13.301 | 90.00 | 109.41 | 90.00 | -161657.986 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 12.656 | 12.276 | 13.226 | 90.00 | 108.83 | 90.00 | -1259.878 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.652 | 11.676 | 11.656 | 90.00 | 99.45 | 90.00 | -1265.671 eV | 4.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.587 | 11.838 | 11.740 | 90.00 | 99.43 | 90.00 | -161657.645 kJ/mol | 4.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.297 | 11.997 | 11.408 | 90.00 | 98.05 | 90.00 | -1259.412 eV | 5.82% | 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.