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) | 8.790 | 9.595 | 9.979 | 91.94 | 101.31 | 106.19 | - | - | Download CIF |
| MACE | P-1 (2) | 8.731 | 9.542 | 9.862 | 91.48 | 101.26 | 106.91 | -538.014 eV | 0.51% | Download CIF |
| MACE-OFF | P-1 (2) | 8.702 | 9.467 | 9.903 | 91.52 | 101.37 | 106.48 | -60217.922 kJ/mol | 0.59% | Download CIF |
| UMA Best | P-1 (2) | 8.798 | 9.606 | 9.990 | 91.92 | 101.29 | 106.21 | -535.495 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.793 | 9.231 | 10.008 | 91.21 | 107.94 | 100.60 | -538.027 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.790 | 9.285 | 9.990 | 90.09 | 108.88 | 100.53 | -60217.882 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.896 | 9.432 | 10.125 | 91.02 | 107.52 | 101.24 | -535.478 eV | 1.85% | 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.