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) | 11.121 | 11.506 | 11.847 | 90.00 | 102.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.015 | 11.242 | 11.763 | 90.00 | 102.38 | 90.00 | -1020.424 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 10.701 | 11.340 | 11.576 | 90.00 | 102.72 | 90.00 | -98304.626 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 11.124 | 11.511 | 11.851 | 90.00 | 102.56 | 90.00 | -1016.021 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.969 | 11.239 | 11.745 | 90.00 | 101.62 | 90.00 | -1020.421 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.616 | 11.423 | 11.508 | 90.00 | 102.13 | 90.00 | -98304.641 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.905 | 11.585 | 11.810 | 90.00 | 101.88 | 90.00 | -1015.959 eV | 0.55% | 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.