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) | 8.156 | 13.277 | 14.805 | 90.00 | 123.43 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 12.017 | 9.282 | 11.738 | 90.00 | 90.00 | 90.00 | -728.965 eV | 19.45% | Download CIF |
| MACE-OFF | Pbcn (60) | 10.614 | 9.051 | 13.714 | 90.00 | 90.00 | 90.00 | -135514.778 kJ/mol | 14.65% | Download CIF |
| UMA Best | P21/c (14) | 8.180 | 13.314 | 14.866 | 90.00 | 123.36 | 90.00 | -892.916 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.936 | 12.794 | 14.832 | 90.00 | 121.27 | 90.00 | -896.057 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.968 | 13.319 | 14.732 | 90.00 | 122.42 | 90.00 | -136097.366 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.099 | 13.392 | 14.785 | 90.00 | 122.43 | 90.00 | -892.833 eV | 0.37% | 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.