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 | P21/c (14) | 17.647 | 14.358 | 13.943 | 90.00 | 111.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.485 | 14.188 | 13.652 | 90.00 | 112.85 | 90.00 | -2165.322 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 17.374 | 14.069 | 13.387 | 90.00 | 112.50 | 90.00 | -208975.632 kJ/mol | 1.31% | Download CIF |
| UMA | P21/c (14) | 17.617 | 14.302 | 13.817 | 90.00 | 112.28 | 90.00 | -2157.795 eV | 0.27% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 17.647 | 14.358 | 13.943 | 90.00 | 111.99 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.954 | 14.134 | 13.206 | 90.00 | 110.31 | 90.00 | -208975.082 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.319 | 14.339 | 13.519 | 90.00 | 111.20 | 90.00 | -2157.270 eV | 0.91% | 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.