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) | 8.005 | 6.474 | 12.715 | 90.00 | 122.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.036 | 8.548 | 10.813 | 90.00 | 131.93 | 90.00 | -372.965 eV | 8.77% | Download CIF |
| MACE-OFF | P21/c (14) | 8.019 | 5.849 | 12.514 | 90.00 | 121.81 | 90.00 | -60720.018 kJ/mol | 1.97% | Download CIF |
| UMA Best | P21/c (14) | 7.954 | 6.702 | 12.722 | 90.00 | 122.83 | 90.00 | -371.621 eV | 0.73% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.627 | 6.984 | 12.464 | 90.00 | 126.12 | 90.00 | -372.543 eV | 2.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.010 | 5.894 | 12.492 | 90.00 | 121.42 | 90.00 | -60720.017 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.813 | 6.403 | 12.815 | 90.00 | 119.73 | 90.00 | -371.289 eV | 0.98% | 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.