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) | 4.370 | 13.157 | 19.133 | 90.00 | 99.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.299 | 12.238 | 19.358 | 90.00 | 101.49 | 90.00 | -721.249 eV | 1.77% | Download CIF |
| MACE-OFF | P21/c (14) | 4.308 | 12.643 | 18.528 | 90.00 | 97.79 | 90.00 | -82945.748 kJ/mol | 1.61% | Download CIF |
| UMA Best | P21/c (14) | 4.370 | 13.156 | 19.144 | 90.00 | 99.90 | 90.00 | -717.915 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.268 | 12.105 | 19.811 | 90.00 | 102.31 | 90.00 | -721.277 eV | 2.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.426 | 12.646 | 17.970 | 90.00 | 97.14 | 90.00 | -82945.752 kJ/mol | 2.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.565 | 13.199 | 17.592 | 90.00 | 97.40 | 90.00 | -717.824 eV | 2.37% | 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.