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) | 13.054 | 6.967 | 34.604 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 13.152 | 6.845 | 34.317 | 90.00 | 90.00 | 90.00 | -2094.194 eV | 0.55% | Download CIF |
| MACE-OFF | Pbcn (60) | 12.521 | 6.949 | 34.103 | 90.00 | 90.00 | 90.00 | -221020.910 kJ/mol | 0.97% | Download CIF |
| UMA Best | Pbcn (60) | 13.054 | 6.969 | 34.616 | 90.00 | 90.00 | 90.00 | -2085.777 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbcn (60) | 13.234 | 6.844 | 34.104 | 90.00 | 90.00 | 90.00 | -2094.379 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 12.527 | 6.949 | 34.122 | 90.00 | 90.00 | 90.00 | -221020.896 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | Pbcn (60) | 13.142 | 6.876 | 34.930 | 90.00 | 90.00 | 90.00 | -2085.670 eV | 0.49% | 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.