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) | 9.655 | 22.211 | 7.925 | 90.00 | 105.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.498 | 22.158 | 7.912 | 90.00 | 106.04 | 90.00 | -1094.263 eV | 0.36% | Download CIF |
| MACE-OFF | P21/c (14) | 9.497 | 22.047 | 7.816 | 90.00 | 106.48 | 90.00 | -114637.074 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 9.659 | 22.222 | 7.927 | 90.00 | 105.75 | 90.00 | -1090.504 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.866 | 22.538 | 7.728 | 90.00 | 111.82 | 90.00 | -1094.347 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.870 | 22.267 | 7.669 | 90.00 | 111.83 | 90.00 | -114637.121 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.054 | 22.500 | 7.967 | 90.00 | 113.21 | 90.00 | -1090.367 eV | 1.69% | 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.