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) | 6.397 | 10.012 | 22.003 | 90.00 | 99.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.914 | 9.944 | 22.054 | 90.00 | 100.58 | 90.00 | -934.021 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 6.214 | 9.575 | 21.805 | 90.00 | 101.27 | 90.00 | -102105.776 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 6.399 | 10.007 | 22.026 | 90.00 | 99.78 | 90.00 | -929.406 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.919 | 9.946 | 22.048 | 90.00 | 100.85 | 90.00 | -934.022 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.229 | 9.577 | 21.652 | 90.00 | 101.87 | 90.00 | -102105.779 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.366 | 9.909 | 21.844 | 90.00 | 101.76 | 90.00 | -929.424 eV | 0.57% | 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.