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) | 10.808 | 34.790 | 7.596 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 10.638 | 33.846 | 7.524 | 90.00 | 90.00 | 90.00 | -1904.727 eV | 0.87% | Download CIF |
| MACE-OFF | Pccn (56) | 10.323 | 34.324 | 7.185 | 90.00 | 90.00 | 90.00 | -216008.525 kJ/mol | 1.87% | Download CIF |
| UMA Best | Pccn (56) | 10.705 | 34.738 | 7.353 | 90.00 | 90.00 | 90.00 | -1895.211 eV | 0.72% | Download CIF |
| GAFF+MACE | Pccn (56) | 10.524 | 33.780 | 7.489 | 90.00 | 90.00 | 90.00 | -1904.743 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 10.327 | 34.197 | 7.197 | 90.00 | 90.00 | 90.00 | -216008.594 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | Pccn (56) | 10.496 | 34.603 | 7.443 | 90.00 | 90.00 | 90.00 | -1895.064 eV | 0.91% | 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.