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) | 11.595 | 5.592 | 25.316 | 90.00 | 91.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.590 | 5.430 | 25.508 | 90.00 | 91.86 | 90.00 | -1121.373 eV | 0.69% | Download CIF |
| MACE-OFF | P21/c (14) | 11.516 | 5.443 | 24.930 | 90.00 | 91.89 | 90.00 | -126464.468 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 11.608 | 5.596 | 25.336 | 90.00 | 91.10 | 90.00 | -1118.225 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.509 | 5.214 | 24.524 | 90.00 | 92.29 | 90.00 | -1120.892 eV | 3.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.740 | 5.207 | 23.852 | 90.00 | 92.42 | 90.00 | -126464.196 kJ/mol | 3.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.930 | 5.322 | 24.115 | 90.00 | 91.53 | 90.00 | -1118.016 eV | 3.56% | 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.