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) | 5.866 | 17.166 | 15.194 | 90.00 | 103.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.576 | 16.918 | 15.128 | 90.00 | 105.83 | 90.00 | -988.175 eV | 1.38% | Download CIF |
| MACE-OFF | P21/c (14) | 5.776 | 16.635 | 14.950 | 90.00 | 105.35 | 90.00 | -120222.970 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 5.817 | 16.986 | 15.215 | 90.00 | 104.06 | 90.00 | -985.176 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.574 | 16.924 | 15.126 | 90.00 | 106.12 | 90.00 | -988.187 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.696 | 16.569 | 14.930 | 90.00 | 106.07 | 90.00 | -120223.048 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.742 | 16.922 | 15.193 | 90.00 | 104.39 | 90.00 | -985.206 eV | 0.70% | 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.