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) | 14.476 | 5.258 | 21.598 | 90.00 | 126.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.198 | 4.843 | 21.844 | 90.00 | 127.02 | 90.00 | -829.573 eV | 1.84% | Download CIF |
| MACE-OFF | P21/c (14) | 14.070 | 4.847 | 20.873 | 90.00 | 127.38 | 90.00 | -101740.922 kJ/mol | 2.38% | Download CIF |
| UMA Best | P21/c (14) | 14.268 | 5.095 | 21.001 | 90.00 | 127.44 | 90.00 | -828.102 eV | 1.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.124 | 5.345 | 19.100 | 90.00 | 124.80 | 90.00 | -829.353 eV | 2.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.094 | 5.158 | 18.759 | 90.00 | 125.91 | 90.00 | -101740.765 kJ/mol | 3.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.234 | 5.282 | 19.362 | 90.00 | 125.94 | 90.00 | -827.918 eV | 2.16% | 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.