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) | 11.462 | 17.905 | 18.607 | 114.78 | 98.38 | 101.83 | - | - | Download CIF |
| MACE | P-1 (2) | 11.334 | 17.541 | 18.611 | 114.26 | 99.01 | 101.26 | -2162.412 eV | 0.69% | Download CIF |
| MACE-OFF | P-1 (2) | 11.354 | 17.476 | 18.487 | 114.84 | 98.59 | 101.44 | -244337.653 kJ/mol | 0.73% | Download CIF |
| UMA Best | P-1 (2) | 11.466 | 17.907 | 18.613 | 114.78 | 98.39 | 101.82 | -2155.462 eV | 0.02% | Download CIF |
| GAFF+MACE | P1 (1) | 11.154 | 18.075 | 18.117 | 112.06 | 98.74 | 99.13 | -2162.120 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 11.234 | 17.712 | 18.098 | 112.53 | 99.83 | 98.32 | -244337.424 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P1 (1) | 11.397 | 18.127 | 18.170 | 112.37 | 98.97 | 100.34 | -2155.285 eV | 1.11% | 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.