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) | 8.001 | 7.562 | 11.099 | 90.00 | 118.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.068 | 7.648 | 11.080 | 90.00 | 118.35 | 90.00 | -376.233 eV | 0.41% | Download CIF |
| MACE-OFF | P21/c (14) | 7.817 | 7.360 | 10.697 | 90.00 | 118.37 | 90.00 | -45430.587 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 8.004 | 7.564 | 11.100 | 90.00 | 118.96 | 90.00 | -375.812 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.999 | 7.704 | 10.481 | 90.00 | 109.44 | 90.00 | -376.186 eV | 2.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.803 | 7.328 | 10.646 | 90.00 | 118.37 | 90.00 | -45430.589 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.818 | 7.564 | 10.926 | 90.00 | 120.27 | 90.00 | -375.849 eV | 0.77% | 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.