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) | 7.809 | 13.014 | 13.193 | 90.00 | 101.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.389 | 12.978 | 13.658 | 90.00 | 106.17 | 90.00 | -884.099 eV | 2.00% | Download CIF |
| MACE-OFF | P21/c (14) | 7.772 | 12.909 | 13.142 | 90.00 | 101.60 | 90.00 | -121299.171 kJ/mol | 0.33% | Download CIF |
| UMA Best | P21/c (14) | 7.817 | 13.052 | 13.221 | 90.00 | 100.99 | 90.00 | -880.403 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.468 | 13.075 | 13.462 | 90.00 | 106.17 | 90.00 | -883.963 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.562 | 13.026 | 13.294 | 90.00 | 106.09 | 90.00 | -121299.075 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.693 | 13.131 | 13.537 | 90.00 | 104.79 | 90.00 | -880.292 eV | 1.17% | 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.