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) | 13.114 | 12.712 | 21.529 | 90.00 | 110.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.657 | 12.773 | 21.068 | 90.00 | 109.09 | 90.00 | -2365.277 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 12.922 | 12.442 | 21.074 | 90.00 | 109.90 | 90.00 | -265277.936 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 13.116 | 12.713 | 21.533 | 90.00 | 110.33 | 90.00 | -2353.541 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.600 | 14.706 | 20.199 | 90.00 | 105.44 | 90.00 | -2363.869 eV | 6.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.816 | 12.444 | 21.090 | 90.00 | 109.85 | 90.00 | -265277.866 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.978 | 14.917 | 20.591 | 90.00 | 107.12 | 90.00 | -2351.399 eV | 5.36% | 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.