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) | 9.072 | 11.703 | 8.240 | 90.00 | 104.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.166 | 11.266 | 7.944 | 90.00 | 102.87 | 90.00 | -604.074 eV | 1.51% | Download CIF |
| MACE-OFF | P21/c (14) | 9.128 | 11.539 | 8.038 | 90.00 | 105.74 | 90.00 | -68202.775 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 9.054 | 11.634 | 8.216 | 90.00 | 104.07 | 90.00 | -604.260 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.417 | 11.558 | 7.674 | 90.00 | 99.37 | 90.00 | -604.024 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.285 | 11.464 | 7.770 | 90.00 | 103.26 | 90.00 | -68202.642 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.619 | 11.587 | 7.912 | 90.00 | 97.58 | 90.00 | -604.047 eV | 2.44% | 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.