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) | 15.519 | 9.080 | 30.935 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 15.133 | 8.619 | 31.979 | 90.00 | 90.00 | 90.00 | -2995.536 eV | 1.82% | Download CIF |
| MACE-OFF | Pbcn (60) | 15.336 | 8.904 | 30.668 | 90.00 | 90.00 | 90.00 | -324761.291 kJ/mol | 0.67% | Download CIF |
| UMA Best | Pbcn (60) | 15.520 | 9.081 | 30.939 | 90.00 | 90.00 | 90.00 | -2981.818 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbcn (60) | 15.135 | 8.567 | 32.339 | 90.00 | 90.00 | 90.00 | -2995.523 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 15.459 | 8.823 | 30.461 | 90.00 | 90.00 | 90.00 | -324761.339 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | Pbcn (60) | 15.414 | 9.207 | 30.633 | 90.00 | 90.00 | 90.00 | -2981.108 eV | 0.51% | 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.