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 | Pnma (62) | 12.010 | 6.235 | 9.179 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 11.938 | 5.978 | 9.217 | 90.00 | 90.00 | 90.00 | -472.259 eV | 0.86% | Download CIF |
| MACE-OFF | Pnma (62) | 11.906 | 6.000 | 9.115 | 90.00 | 90.00 | 90.00 | -60057.658 kJ/mol | 0.89% | Download CIF |
| UMA Best | Pnma (62) | 11.965 | 6.192 | 9.143 | 90.00 | 90.00 | 90.00 | -471.217 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.475 | 10.033 | 10.597 | 90.00 | 126.70 | 90.00 | -470.933 eV | 21.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.005 | 11.983 | 10.535 | 90.00 | 121.30 | 90.00 | -60057.610 kJ/mol | 29.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.568 | 12.055 | 10.479 | 90.00 | 120.67 | 90.00 | -470.929 eV | 28.31% | 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.