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) | 7.757 | 12.275 | 9.882 | 90.00 | 116.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.818 | 12.142 | 10.019 | 90.00 | 113.95 | 90.00 | -599.003 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 8.289 | 11.706 | 9.975 | 90.00 | 118.35 | 90.00 | -94257.852 kJ/mol | 2.29% | Download CIF |
| UMA Best | P21/c (14) | 7.825 | 12.409 | 9.894 | 90.00 | 115.96 | 90.00 | -597.223 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.747 | 12.223 | 9.945 | 90.00 | 112.70 | 90.00 | -599.013 eV | 0.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.298 | 11.692 | 9.975 | 90.00 | 118.33 | 90.00 | -94257.853 kJ/mol | 2.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.791 | 12.535 | 9.834 | 90.00 | 115.96 | 90.00 | -597.226 eV | 0.52% | 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.