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) | 6.324 | 7.478 | 17.941 | 94.54 | 93.46 | 90.81 | - | - | Download CIF |
| MACE | P-1 (2) | 6.307 | 7.437 | 17.771 | 94.51 | 93.73 | 91.56 | -567.292 eV | 0.39% | Download CIF |
| MACE-OFF | P-1 (2) | 6.166 | 7.272 | 17.527 | 94.39 | 94.39 | 91.37 | -59483.765 kJ/mol | 1.41% | Download CIF |
| UMA Best | P-1 (2) | 6.328 | 7.483 | 17.957 | 94.55 | 93.46 | 90.81 | -564.841 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.390 | 7.299 | 17.719 | 93.23 | 94.58 | 92.95 | -567.289 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.415 | 7.064 | 17.390 | 89.67 | 83.74 | 88.35 | -59483.705 kJ/mol | 3.25% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.551 | 7.304 | 18.037 | 88.45 | 83.32 | 89.34 | -564.703 eV | 2.71% | 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.