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) | 8.237 | 8.499 | 11.211 | 92.48 | 110.28 | 113.70 | - | - | Download CIF |
| MACE | P-1 (2) | 8.143 | 8.540 | 11.269 | 93.85 | 110.48 | 112.80 | -460.833 eV | 0.59% | Download CIF |
| MACE-OFF | P-1 (2) | 8.199 | 8.293 | 11.011 | 91.68 | 111.67 | 112.52 | -48761.667 kJ/mol | 1.09% | Download CIF |
| UMA Best | P-1 (2) | 8.244 | 8.504 | 11.216 | 92.48 | 110.25 | 113.70 | -459.640 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.678 | 8.690 | 11.956 | 110.02 | 95.26 | 109.74 | -460.471 eV | 5.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.933 | 8.418 | 11.349 | 91.51 | 109.24 | 113.95 | -48761.568 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.938 | 8.647 | 11.628 | 96.60 | 108.72 | 110.74 | -459.524 eV | 2.32% | 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.