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) | 12.387 | 11.549 | 18.182 | 90.00 | 119.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.796 | 11.483 | 17.457 | 90.00 | 119.53 | 90.00 | -1455.852 eV | 1.60% | Download CIF |
| MACE-OFF | P21/c (14) | 11.835 | 11.128 | 17.672 | 90.00 | 119.45 | 90.00 | -150161.967 kJ/mol | 1.86% | Download CIF |
| UMA Best | P21/c (14) | 12.219 | 11.414 | 17.983 | 90.00 | 119.14 | 90.00 | -1451.382 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.794 | 11.474 | 17.464 | 90.00 | 119.53 | 90.00 | -1455.853 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.881 | 11.029 | 17.715 | 90.00 | 119.57 | 90.00 | -150161.960 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.220 | 11.189 | 18.093 | 90.00 | 119.66 | 90.00 | -1451.355 eV | 0.89% | 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.