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) | 6.591 | 7.465 | 25.983 | 90.00 | 90.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.553 | 7.565 | 25.323 | 90.00 | 93.07 | 90.00 | -893.450 eV | 1.03% | Download CIF |
| MACE-OFF Best | P21/c (14) | 6.533 | 7.397 | 25.820 | 90.00 | 90.09 | 90.00 | -101409.285 kJ/mol | 0.41% | Download CIF |
| UMA | P21/c (14) | 6.519 | 7.564 | 26.030 | 90.00 | 90.00 | 90.00 | -890.997 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.476 | 7.575 | 25.788 | 90.00 | 91.78 | 90.00 | -893.258 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.538 | 7.283 | 25.922 | 90.00 | 92.91 | 90.00 | -101409.201 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.555 | 7.500 | 26.115 | 90.00 | 92.92 | 90.00 | -890.928 eV | 0.52% | 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.