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) | 10.943 | 14.192 | 18.068 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 10.970 | 14.197 | 17.651 | 90.00 | 90.00 | 90.00 | -1894.417 eV | 0.43% | Download CIF |
| MACE-OFF | Pbcn (60) | 10.750 | 14.101 | 17.157 | 90.00 | 90.00 | 90.00 | -205947.646 kJ/mol | 1.24% | Download CIF |
| UMA Best | Pbcn (60) | 10.979 | 14.276 | 17.952 | 90.00 | 90.00 | 90.00 | -1892.203 eV | 0.26% | Download CIF |
| GAFF+MACE | Pbcn (60) | 10.713 | 13.880 | 18.894 | 90.00 | 90.00 | 90.00 | -1893.837 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 10.602 | 14.270 | 17.462 | 90.00 | 90.00 | 90.00 | -205947.212 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | Pbcn (60) | 10.723 | 14.324 | 18.227 | 90.00 | 90.00 | 90.00 | -1892.169 eV | 0.64% | 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.