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) | 10.542 | 8.471 | 10.792 | 90.00 | 106.73 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.542 | 8.471 | 10.792 | 90.00 | 106.73 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.736 | 8.769 | 10.948 | 90.00 | 98.80 | 90.00 | -118011.326 kJ/mol | 2.84% | Download CIF |
| UMA | P21/c (14) | 10.845 | 8.682 | 11.009 | 90.00 | 106.84 | 90.00 | -538.037 eV | 1.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.492 | 8.355 | 10.718 | 90.00 | 107.35 | 90.00 | -539.986 eV | 0.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.743 | 8.767 | 10.946 | 90.00 | 98.89 | 90.00 | -118011.324 kJ/mol | 2.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.025 | 8.644 | 11.021 | 90.00 | 107.53 | 90.00 | -538.032 eV | 1.53% | 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.