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) | 26.878 | 6.016 | 14.299 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 26.796 | 5.991 | 14.261 | 90.00 | 90.00 | 90.00 | -1613.914 eV | 0.17% | Download CIF |
| MACE-OFF | Pbcn (60) | 26.778 | 5.987 | 13.702 | 90.00 | 90.00 | 90.00 | -174422.919 kJ/mol | 0.84% | Download CIF |
| UMA Best | Pbcn (60) | 26.882 | 6.017 | 14.300 | 90.00 | 90.00 | 90.00 | -1605.724 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbcn (60) | 26.647 | 5.743 | 14.891 | 90.00 | 90.00 | 90.00 | -1613.445 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 26.616 | 5.762 | 14.116 | 90.00 | 90.00 | 90.00 | -174422.756 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | Pbcn (60) | 26.877 | 5.861 | 14.846 | 90.00 | 90.00 | 90.00 | -1605.539 eV | 1.07% | 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.