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 | Pbca (61) | 6.674 | 24.902 | 15.109 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 6.673 | 24.897 | 15.117 | 90.00 | 90.00 | 90.00 | -1723.789 eV | 0.02% | Download CIF |
| MACE-OFF | Pbca (61) | 6.712 | 24.646 | 14.263 | 90.00 | 90.00 | 90.00 | -207201.538 kJ/mol | 1.20% | Download CIF |
| UMA | Pbca (61) | 6.677 | 24.918 | 15.112 | 90.00 | 90.00 | 90.00 | -1718.079 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.898 | 25.492 | 14.547 | 90.00 | 90.00 | 90.00 | -1723.411 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.937 | 25.024 | 13.719 | 90.00 | 90.00 | 90.00 | -207201.409 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.925 | 25.535 | 14.473 | 90.00 | 90.00 | 90.00 | -1717.795 eV | 1.75% | 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.