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) | 9.913 | 11.593 | 12.729 | 109.64 | 111.99 | 91.21 | - | - | Download CIF |
| MACE | P-1 (2) | 10.226 | 11.821 | 12.586 | 109.88 | 113.07 | 92.13 | -876.232 eV | 1.25% | Download CIF |
| MACE-OFF | P-1 (2) | 9.770 | 11.552 | 12.637 | 109.38 | 112.18 | 91.69 | -119423.894 kJ/mol | 0.51% | Download CIF |
| UMA Best | P-1 (2) | 9.916 | 11.662 | 12.749 | 109.59 | 112.25 | 90.83 | -872.551 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.509 | 11.674 | 12.515 | 110.23 | 97.57 | 110.22 | -876.326 eV | 4.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.037 | 10.775 | 12.605 | 101.46 | 107.38 | 94.19 | -119423.227 kJ/mol | 3.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.474 | 10.758 | 12.787 | 102.18 | 107.34 | 92.18 | -872.009 eV | 3.43% | 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.