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 (4) | 9.999 | 10.153 | 19.152 | 90.00 | 92.69 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.261 | 10.022 | 18.775 | 90.00 | 92.57 | 90.00 | -1216.507 eV | 0.99% | Download CIF |
| MACE-OFF Best | P21 (4) | 10.000 | 10.071 | 19.019 | 90.00 | 92.89 | 90.00 | -231672.821 kJ/mol | 0.27% | Download CIF |
| UMA | P21 (4) | 10.110 | 10.239 | 19.354 | 90.00 | 92.78 | 90.00 | -1210.530 eV | 0.51% | Download CIF |
| GAFF+MACE | P21 (4) | 10.340 | 9.956 | 18.586 | 90.00 | 91.49 | 90.00 | -1216.479 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.037 | 9.975 | 18.948 | 90.00 | 93.07 | 90.00 | -231672.799 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA | P21 (4) | 10.084 | 10.257 | 19.359 | 90.00 | 92.42 | 90.00 | -1210.404 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.