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) | 11.284 | 21.715 | 20.882 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.637 | 21.503 | 20.815 | 90.00 | 90.00 | 90.00 | -3271.139 eV | 1.17% | Download CIF |
| MACE-OFF | Pbca (61) | 10.903 | 21.590 | 20.842 | 90.00 | 90.00 | 90.00 | -330771.623 kJ/mol | 0.69% | Download CIF |
| UMA Best | Pbca (61) | 11.285 | 21.718 | 20.887 | 90.00 | 90.00 | 90.00 | -3261.722 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.470 | 21.532 | 21.104 | 90.00 | 90.00 | 90.00 | -3271.241 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.679 | 21.374 | 20.839 | 90.00 | 90.00 | 90.00 | -330772.000 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.080 | 21.694 | 21.136 | 90.00 | 90.00 | 90.00 | -3261.438 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.