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) | 18.938 | 5.258 | 23.015 | 90.00 | 122.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.975 | 4.863 | 22.995 | 90.00 | 114.16 | 90.00 | -1330.528 eV | 2.06% | Download CIF |
| MACE-OFF | P21/c (14) | 18.625 | 5.165 | 23.185 | 90.00 | 122.23 | 90.00 | -157451.912 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 19.013 | 5.271 | 23.088 | 90.00 | 122.46 | 90.00 | -1325.415 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.135 | 4.828 | 23.010 | 90.00 | 113.62 | 90.00 | -1330.538 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.982 | 4.982 | 22.952 | 90.00 | 124.73 | 90.00 | -157451.811 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.946 | 4.894 | 22.675 | 90.00 | 122.26 | 90.00 | -1325.082 eV | 3.18% | 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.