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) | 13.171 | 15.211 | 10.748 | 90.00 | 108.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.066 | 14.489 | 10.391 | 90.00 | 107.11 | 90.00 | -1382.371 eV | 1.62% | Download CIF |
| MACE-OFF | P21/c (14) | 13.042 | 14.919 | 10.570 | 90.00 | 109.23 | 90.00 | -145908.772 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 13.175 | 15.214 | 10.751 | 90.00 | 108.65 | 90.00 | -1376.997 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.109 | 14.460 | 10.425 | 90.00 | 107.36 | 90.00 | -1382.392 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.119 | 14.547 | 10.607 | 90.00 | 109.07 | 90.00 | -145908.722 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.281 | 14.738 | 10.822 | 90.00 | 108.70 | 90.00 | -1376.724 eV | 0.78% | 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.