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) | 14.844 | 9.534 | 16.867 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 14.515 | 9.176 | 16.239 | 90.00 | 90.00 | 90.00 | -1556.968 eV | 1.62% | Download CIF |
| MACE-OFF | Pbcn (60) | 14.457 | 9.418 | 16.663 | 90.00 | 90.00 | 90.00 | -133870.938 kJ/mol | 0.84% | Download CIF |
| UMA Best | Pbcn (60) | 14.762 | 9.493 | 16.844 | 90.00 | 90.00 | 90.00 | -1546.880 eV | 0.19% | Download CIF |
| GAFF+MACE | Pbcn (60) | 14.702 | 9.293 | 16.149 | 90.00 | 90.00 | 90.00 | -1556.844 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 14.720 | 9.596 | 16.319 | 90.00 | 90.00 | 90.00 | -133870.773 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | Pbcn (60) | 15.006 | 9.668 | 16.498 | 90.00 | 90.00 | 90.00 | -1546.529 eV | 0.78% | 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.