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 | Pna21 (33) | 16.087 | 17.803 | 7.119 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 16.170 | 17.357 | 6.699 | 90.00 | 90.00 | 90.00 | -1290.998 eV | 1.49% | Download CIF |
| MACE-OFF | Pna21 (33) | 16.056 | 16.925 | 6.967 | 90.00 | 90.00 | 90.00 | -153582.146 kJ/mol | 1.21% | Download CIF |
| UMA Best | Pna21 (33) | 16.106 | 17.746 | 7.116 | 90.00 | 90.00 | 90.00 | -1286.181 eV | 0.08% | Download CIF |
| GAFF+MACE | Pna21 (33) | 16.225 | 17.272 | 6.637 | 90.00 | 90.00 | 90.00 | -1291.010 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 15.945 | 16.574 | 7.110 | 90.00 | 90.00 | 90.00 | -153582.077 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | Pna21 (33) | 15.892 | 16.846 | 7.200 | 90.00 | 90.00 | 90.00 | -1286.044 eV | 1.29% | 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.