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 | Pccn (56) | 7.010 | 24.605 | 15.552 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 6.868 | 24.930 | 15.572 | 90.00 | 90.00 | 90.00 | -1814.421 eV | 0.58% | Download CIF |
| MACE-OFF | Pccn (56) | 6.962 | 24.119 | 15.427 | 90.00 | 90.00 | 90.00 | -211988.022 kJ/mol | 0.58% | Download CIF |
| UMA Best | Pccn (56) | 7.013 | 24.609 | 15.557 | 90.00 | 90.00 | 90.00 | -1808.397 eV | 0.01% | Download CIF |
| GAFF+MACE | Pccn (56) | 6.856 | 25.060 | 15.524 | 90.00 | 90.00 | 90.00 | -1814.399 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 6.953 | 24.200 | 15.349 | 90.00 | 90.00 | 90.00 | -211988.000 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | Pccn (56) | 7.019 | 25.184 | 15.427 | 90.00 | 90.00 | 90.00 | -1808.204 eV | 0.55% | 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.