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) | 13.393 | 8.217 | 17.565 | 90.00 | 128.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.684 | 7.784 | 17.246 | 90.00 | 127.45 | 90.00 | -999.969 eV | 1.60% | Download CIF |
| MACE-OFF | P21/c (14) | 13.167 | 8.061 | 17.407 | 90.00 | 127.67 | 90.00 | -140054.799 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 13.381 | 8.221 | 17.566 | 90.00 | 128.01 | 90.00 | -993.761 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.542 | 7.834 | 17.281 | 90.00 | 127.82 | 90.00 | -999.906 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.132 | 8.130 | 17.572 | 90.00 | 129.43 | 90.00 | -140054.715 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.965 | 8.657 | 18.652 | 90.00 | 132.97 | 90.00 | -993.026 eV | 2.91% | 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.