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) | 7.697 | 11.824 | 12.033 | 63.32 | 84.43 | 71.56 | - | - | Download CIF |
| MACE | P-1 (2) | 7.705 | 11.814 | 11.952 | 62.49 | 71.89 | 84.93 | -656.071 eV | 2.62% | Download CIF |
| MACE-OFF | P-1 (2) | 7.627 | 11.737 | 12.167 | 61.55 | 84.01 | 72.89 | -76659.432 kJ/mol | 0.79% | Download CIF |
| UMA Best | P-1 (2) | 7.735 | 11.923 | 12.127 | 63.26 | 84.56 | 71.67 | -652.544 eV | 0.38% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.261 | 10.897 | 11.592 | 110.94 | 109.68 | 93.02 | -656.114 eV | 11.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.815 | 11.524 | 11.862 | 64.87 | 71.69 | 84.99 | -76659.382 kJ/mol | 3.48% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.996 | 11.349 | 12.039 | 108.86 | 108.43 | 94.81 | -652.381 eV | 9.92% | 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.