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) | 10.112 | 10.325 | 10.400 | 108.37 | 107.91 | 93.40 | - | - | Download CIF |
| MACE | P-1 (2) | 10.094 | 10.258 | 10.294 | 108.33 | 93.35 | 107.87 | -654.891 eV | 3.00% | Download CIF |
| MACE-OFF | P-1 (2) | 9.826 | 9.991 | 10.244 | 108.13 | 108.00 | 93.75 | -89017.231 kJ/mol | 1.32% | Download CIF |
| UMA Best | P-1 (2) | 10.113 | 10.326 | 10.407 | 108.37 | 107.92 | 93.41 | -651.656 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.214 | 10.228 | 10.346 | 92.36 | 108.94 | 109.31 | -654.896 eV | 3.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.675 | 10.027 | 10.264 | 108.11 | 107.83 | 93.91 | -89017.221 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.025 | 10.312 | 10.418 | 107.89 | 107.94 | 93.27 | -651.652 eV | 0.25% | 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.