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) | 7.381 | 8.888 | 22.571 | 90.00 | 99.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.302 | 8.682 | 22.212 | 90.00 | 99.49 | 90.00 | -1003.593 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 7.392 | 8.298 | 22.625 | 90.00 | 97.83 | 90.00 | -119912.810 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 7.384 | 8.891 | 22.583 | 90.00 | 99.68 | 90.00 | -996.587 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.808 | 8.299 | 21.681 | 90.00 | 95.37 | 90.00 | -1003.680 eV | 3.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.497 | 8.174 | 22.625 | 90.00 | 97.10 | 90.00 | -119912.625 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.578 | 8.753 | 22.837 | 90.00 | 97.74 | 90.00 | -996.462 eV | 1.07% | 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.