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 | Ccc2 (37) | 18.853 | 35.929 | 7.000 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Ccc2 (37) | 18.946 | 34.697 | 7.057 | 90.00 | 90.00 | 90.00 | -3133.347 eV | 0.79% | Download CIF |
| MACE-OFF | Ccc2 (37) | 18.819 | 35.311 | 6.767 | 90.00 | 90.00 | 90.00 | -268884.691 kJ/mol | 0.87% | Download CIF |
| UMA Best | Ccc2 (37) | 18.864 | 35.933 | 7.001 | 90.00 | 90.00 | 90.00 | -3125.968 eV | 0.01% | Download CIF |
| GAFF+MACE | Ccc2 (37) | 18.974 | 35.047 | 7.029 | 90.00 | 90.00 | 90.00 | -3132.959 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | Ccc2 (37) | 18.980 | 34.833 | 6.748 | 90.00 | 90.00 | 90.00 | -268884.844 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | Ccc2 (37) | 18.999 | 35.354 | 6.971 | 90.00 | 90.00 | 90.00 | -3125.911 eV | 0.47% | 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.