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) | 10.545 | 10.993 | 13.695 | 90.00 | 100.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.038 | 11.966 | 12.738 | 90.00 | 105.79 | 90.00 | -1030.760 eV | 3.89% | Download CIF |
| MACE-OFF | P21/c (14) | 10.390 | 10.723 | 13.457 | 90.00 | 102.37 | 90.00 | -115476.075 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 10.549 | 10.994 | 13.702 | 90.00 | 100.91 | 90.00 | -1028.739 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.040 | 11.959 | 12.745 | 90.00 | 105.79 | 90.00 | -1030.760 eV | 3.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.435 | 10.966 | 13.146 | 90.00 | 102.99 | 90.00 | -115476.047 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.442 | 11.353 | 13.325 | 90.00 | 102.31 | 90.00 | -1028.648 eV | 1.29% | 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.