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) | 9.870 | 11.484 | 11.648 | 81.77 | 79.67 | 65.02 | - | - | Download CIF |
| MACE | P-1 (2) | 10.479 | 10.667 | 11.070 | 81.01 | 62.22 | 79.42 | -742.359 eV | 6.06% | Download CIF |
| MACE-OFF | P-1 (2) | 9.698 | 11.171 | 11.364 | 91.22 | 114.63 | 101.78 | -82134.948 kJ/mol | 8.67% | Download CIF |
| UMA Best | P-1 (2) | 9.846 | 11.469 | 11.604 | 81.68 | 79.55 | 64.94 | -738.380 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.632 | 10.864 | 11.498 | 83.75 | 65.81 | 78.93 | -742.279 eV | 4.27% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.506 | 11.293 | 11.348 | 88.59 | 79.91 | 65.73 | -82134.832 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.524 | 11.484 | 11.643 | 84.71 | 80.08 | 65.54 | -738.250 eV | 0.95% | 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.