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 | Pbcn (60) | 17.283 | 7.552 | 13.411 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbcn (60) | 17.733 | 7.632 | 13.555 | 90.00 | 90.00 | 90.00 | -1045.646 eV | 0.79% | Download CIF |
| MACE-OFF | Pbcn (60) | 17.680 | 7.741 | 12.601 | 90.00 | 90.00 | 90.00 | -206149.279 kJ/mol | 1.81% | Download CIF |
| UMA | Pbcn (60) | 17.733 | 7.692 | 13.697 | 90.00 | 90.00 | 90.00 | -1047.751 eV | 1.10% | Download CIF |
| GAFF+MACE | Pbcn (60) | 19.860 | 7.768 | 11.992 | 90.00 | 90.00 | 90.00 | -1045.774 eV | 4.73% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 17.628 | 7.944 | 12.490 | 90.00 | 90.00 | 90.00 | -206149.275 kJ/mol | 2.34% | Download CIF |
| GAFF+UMA | Pbcn (60) | 18.133 | 7.858 | 13.245 | 90.00 | 90.00 | 90.00 | -1047.712 eV | 1.70% | 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.