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) | 14.106 | 5.860 | 9.700 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 14.461 | 5.826 | 10.560 | 90.00 | 90.00 | 90.00 | -516.523 eV | 1.99% | Download CIF |
| MACE-OFF Best | Pnma (62) | 14.038 | 5.638 | 9.651 | 90.00 | 90.00 | 90.00 | -94485.101 kJ/mol | 0.80% | Download CIF |
| UMA | Pnma (62) | 14.305 | 5.979 | 9.847 | 90.00 | 90.00 | 90.00 | -516.850 eV | 0.83% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.005 | 14.263 | 11.279 | 90.00 | 114.26 | 90.00 | -516.473 eV | 38.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.879 | 14.011 | 9.893 | 90.00 | 111.56 | 90.00 | -94485.332 kJ/mol | 35.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.004 | 14.241 | 11.311 | 90.00 | 119.31 | 90.00 | -516.838 eV | 38.89% | 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.