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) | 17.626 | 18.133 | 6.824 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 17.896 | 19.515 | 6.411 | 90.00 | 90.00 | 90.00 | -1234.936 eV | 2.53% | Download CIF |
| MACE-OFF | Pccn (56) | 17.117 | 17.975 | 6.953 | 90.00 | 90.00 | 90.00 | -283431.597 kJ/mol | 0.94% | Download CIF |
| UMA | Pccn (56) | 18.034 | 18.497 | 6.987 | 90.00 | 90.00 | 90.00 | -1245.529 eV | 1.12% | Download CIF |
| GAFF+MACE Best | Pccn (56) | 17.999 | 18.133 | 6.981 | 90.00 | 90.00 | 90.00 | -1234.817 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 17.120 | 18.190 | 6.985 | 90.00 | 90.00 | 90.00 | -283431.191 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | Pccn (56) | 17.796 | 18.374 | 7.119 | 90.00 | 90.00 | 90.00 | -1245.372 eV | 1.10% | 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.