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) | 13.370 | 15.033 | 9.695 | 90.00 | 104.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.457 | 14.978 | 9.392 | 90.00 | 105.09 | 90.00 | -1253.135 eV | 0.72% | Download CIF |
| MACE-OFF | P21/c (14) | 13.262 | 14.455 | 9.563 | 90.00 | 101.67 | 90.00 | -129106.810 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 13.374 | 15.038 | 9.698 | 90.00 | 104.75 | 90.00 | -1248.161 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.632 | 14.704 | 9.318 | 90.00 | 104.30 | 90.00 | -1253.116 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.326 | 14.462 | 9.483 | 90.00 | 101.43 | 90.00 | -129106.800 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.482 | 14.866 | 9.465 | 90.00 | 101.65 | 90.00 | -1248.150 eV | 1.01% | 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.