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) | 8.018 | 4.669 | 19.017 | 90.00 | 103.19 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.979 | 4.636 | 19.358 | 90.00 | 102.65 | 90.00 | -462.340 eV | 0.55% | Download CIF |
| MACE-OFF | P21/c (14) | 7.812 | 4.194 | 20.448 | 90.00 | 102.01 | 90.00 | -72215.603 kJ/mol | 3.49% | Download CIF |
| UMA | P21/c (14) | 8.080 | 4.749 | 19.328 | 90.00 | 103.24 | 90.00 | -459.835 eV | 0.69% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.979 | 4.504 | 19.999 | 90.00 | 101.84 | 90.00 | -462.365 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.826 | 4.824 | 17.799 | 90.00 | 105.09 | 90.00 | -72215.365 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.103 | 5.054 | 18.492 | 90.00 | 104.78 | 90.00 | -459.800 eV | 2.16% | 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.