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) | 8.079 | 20.134 | 7.915 | 90.00 | 116.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.982 | 20.234 | 7.884 | 90.00 | 116.64 | 90.00 | -809.461 eV | 0.35% | Download CIF |
| MACE-OFF Best | P21/c (14) | 8.045 | 20.161 | 7.864 | 90.00 | 116.87 | 90.00 | -101580.740 kJ/mol | 0.22% | Download CIF |
| UMA | P21/c (14) | 8.109 | 20.318 | 7.954 | 90.00 | 116.83 | 90.00 | -807.646 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.885 | 20.256 | 7.925 | 90.00 | 116.14 | 90.00 | -809.441 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.983 | 20.152 | 7.830 | 90.00 | 116.49 | 90.00 | -101580.711 kJ/mol | 0.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.060 | 20.354 | 8.054 | 90.00 | 117.18 | 90.00 | -807.601 eV | 0.56% | 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.