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) | 11.399 | 18.145 | 8.024 | 90.00 | 100.02 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 11.399 | 18.145 | 8.024 | 90.00 | 100.02 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 11.096 | 17.291 | 7.952 | 90.00 | 101.48 | 90.00 | -114273.042 kJ/mol | 1.51% | Download CIF |
| UMA | P21/c (14) | 11.403 | 18.148 | 8.033 | 90.00 | 100.09 | 90.00 | -1071.170 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.399 | 18.145 | 8.024 | 90.00 | 100.02 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.522 | 16.935 | 7.975 | 90.00 | 101.81 | 90.00 | -114272.614 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.715 | 17.342 | 8.033 | 90.00 | 100.75 | 90.00 | -1070.773 eV | 1.29% | 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.