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 | C2/c (15) | 24.859 | 4.706 | 19.773 | 90.00 | 108.67 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 24.554 | 4.748 | 19.207 | 90.00 | 110.27 | 90.00 | -1418.305 eV | 0.98% | Download CIF |
| MACE-OFF | C2/c (15) | 26.081 | 3.780 | 20.696 | 90.00 | 102.46 | 90.00 | -190105.055 kJ/mol | 5.45% | Download CIF |
| UMA | C2/c (15) | 26.267 | 3.991 | 21.341 | 90.00 | 99.49 | 90.00 | -1411.861 eV | 5.65% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.821 | 4.810 | 19.471 | 90.00 | 109.38 | 90.00 | -1418.302 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.007 | 4.903 | 20.923 | 90.00 | 107.50 | 90.00 | -190105.354 kJ/mol | 3.69% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.122 | 4.849 | 21.183 | 90.00 | 106.09 | 90.00 | -1412.111 eV | 3.10% | 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.