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) | 7.416 | 26.198 | 8.305 | 90.00 | 120.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.359 | 25.732 | 8.078 | 90.00 | 122.00 | 90.00 | -910.748 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 7.217 | 25.836 | 8.163 | 90.00 | 120.26 | 90.00 | -105576.973 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 7.416 | 26.220 | 8.306 | 90.00 | 120.29 | 90.00 | -907.459 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.331 | 26.002 | 8.019 | 90.00 | 122.15 | 90.00 | -910.752 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.123 | 26.037 | 8.167 | 90.00 | 120.26 | 90.00 | -105576.946 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.313 | 26.448 | 8.163 | 90.00 | 119.36 | 90.00 | -907.358 eV | 0.77% | 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.