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) | 8.798 | 18.011 | 15.680 | 90.00 | 104.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.780 | 17.981 | 15.594 | 90.00 | 104.88 | 90.00 | -1613.805 eV | 0.17% | Download CIF |
| MACE-OFF | P21/c (14) | 8.510 | 17.701 | 15.227 | 90.00 | 103.52 | 90.00 | -170372.271 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 8.792 | 18.029 | 15.632 | 90.00 | 104.71 | 90.00 | -1607.302 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.906 | 17.601 | 15.288 | 90.00 | 108.27 | 90.00 | -1613.872 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.852 | 17.350 | 15.327 | 90.00 | 107.52 | 90.00 | -170371.973 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.100 | 17.704 | 15.454 | 90.00 | 108.56 | 90.00 | -1606.858 eV | 1.45% | 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.