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 | P-1 (2) | 7.454 | 11.537 | 14.346 | 109.50 | 100.89 | 92.50 | - | - | Download CIF |
| MACE | P-1 (2) | 7.108 | 11.585 | 14.569 | 111.72 | 101.71 | 93.83 | -809.769 eV | 1.51% | Download CIF |
| MACE-OFF | P-1 (2) | 7.318 | 11.075 | 13.944 | 108.72 | 101.31 | 92.36 | -79446.824 kJ/mol | 1.56% | Download CIF |
| UMA Best | P-1 (2) | 7.456 | 11.537 | 14.351 | 109.49 | 100.90 | 92.50 | -806.533 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.102 | 11.596 | 14.641 | 112.30 | 101.72 | 93.97 | -809.779 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.238 | 11.240 | 14.528 | 112.60 | 101.16 | 92.43 | -79446.726 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.398 | 11.552 | 14.682 | 67.19 | 77.49 | 87.71 | -806.463 eV | 7.06% | 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.