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) | 11.518 | 9.260 | 18.695 | 90.00 | 95.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.183 | 9.092 | 18.837 | 90.00 | 95.71 | 90.00 | -1350.874 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 11.367 | 9.036 | 18.237 | 90.00 | 95.56 | 90.00 | -156130.095 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 11.521 | 9.263 | 18.700 | 90.00 | 95.33 | 90.00 | -1346.308 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.028 | 9.067 | 19.039 | 90.00 | 95.45 | 90.00 | -1350.891 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.339 | 9.012 | 18.167 | 90.00 | 94.85 | 90.00 | -156130.104 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.434 | 9.241 | 18.781 | 90.00 | 93.36 | 90.00 | -1346.228 eV | 0.41% | 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.