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) | 6.286 | 8.753 | 11.509 | 68.85 | 84.28 | 75.47 | - | - | Download CIF |
| MACE | P-1 (2) | 6.139 | 8.507 | 11.350 | 69.70 | 84.39 | 73.70 | -361.201 eV | 1.34% | Download CIF |
| MACE-OFF | P-1 (2) | 6.209 | 8.479 | 11.391 | 68.31 | 84.10 | 75.75 | -51616.466 kJ/mol | 0.99% | Download CIF |
| UMA Best | P-1 (2) | 6.292 | 8.760 | 11.528 | 68.86 | 84.28 | 75.45 | -359.979 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.150 | 8.554 | 11.240 | 72.34 | 83.29 | 71.51 | -361.094 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.191 | 8.462 | 11.354 | 68.47 | 85.47 | 76.01 | -51616.472 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.191 | 8.876 | 11.524 | 70.80 | 83.82 | 73.46 | -359.981 eV | 0.92% | 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.