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) | 10.665 | 15.305 | 15.081 | 90.00 | 130.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.437 | 15.192 | 14.979 | 90.00 | 130.59 | 90.00 | -1314.909 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 10.308 | 14.881 | 14.712 | 90.00 | 130.07 | 90.00 | -115560.121 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 10.641 | 15.168 | 15.093 | 90.00 | 130.68 | 90.00 | -1308.118 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.356 | 15.185 | 14.815 | 90.00 | 129.82 | 90.00 | -1314.884 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.222 | 15.009 | 14.587 | 90.00 | 129.34 | 90.00 | -115560.094 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.436 | 15.402 | 14.882 | 90.00 | 129.22 | 90.00 | -1308.065 eV | 0.84% | 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.