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) | 6.408 | 5.783 | 23.866 | 90.00 | 103.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.906 | 5.911 | 22.571 | 90.00 | 101.45 | 90.00 | -517.829 eV | 2.80% | Download CIF |
| MACE-OFF | P21/c (14) | 6.216 | 5.699 | 23.703 | 90.00 | 101.56 | 90.00 | -89965.002 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 6.467 | 5.836 | 24.011 | 90.00 | 103.79 | 90.00 | -518.902 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.273 | 5.693 | 22.587 | 90.00 | 95.01 | 90.00 | -517.417 eV | 2.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.406 | 5.654 | 23.347 | 90.00 | 98.77 | 90.00 | -89964.627 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.719 | 5.758 | 23.263 | 90.00 | 97.96 | 90.00 | -518.650 eV | 1.85% | 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.