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 | P21/c (14) | 7.665 | 7.951 | 20.746 | 90.00 | 90.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.165 | 8.390 | 19.256 | 90.00 | 94.24 | 90.00 | -765.912 eV | 3.59% | Download CIF |
| MACE-OFF | P21/c (14) | 7.703 | 7.836 | 20.751 | 90.00 | 91.46 | 90.00 | -145382.211 kJ/mol | 0.45% | Download CIF |
| UMA Best | P21/c (14) | 7.702 | 8.007 | 20.891 | 90.00 | 90.06 | 90.00 | -759.117 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.222 | 7.921 | 20.057 | 90.00 | 93.27 | 90.00 | -765.437 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.597 | 7.789 | 21.012 | 90.00 | 92.84 | 90.00 | -145382.263 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.622 | 7.947 | 21.652 | 90.00 | 90.43 | 90.00 | -758.892 eV | 0.86% | 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.