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) | 14.126 | 5.861 | 27.813 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 14.256 | 5.971 | 27.094 | 90.00 | 90.00 | 90.00 | -1532.783 eV | 0.90% | Download CIF |
| MACE-OFF | Pbcn (60) | 13.677 | 5.785 | 27.639 | 90.00 | 90.00 | 90.00 | -174137.982 kJ/mol | 0.85% | Download CIF |
| UMA Best | Pbcn (60) | 14.452 | 5.842 | 27.717 | 90.00 | 90.00 | 90.00 | -1526.682 eV | 0.50% | Download CIF |
| GAFF+MACE | Pbcn (60) | 14.267 | 5.975 | 26.993 | 90.00 | 90.00 | 90.00 | -1532.802 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 13.663 | 5.809 | 27.546 | 90.00 | 90.00 | 90.00 | -174137.981 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | Pbcn (60) | 14.421 | 5.817 | 27.590 | 90.00 | 90.00 | 90.00 | -1526.683 eV | 0.61% | 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.