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) | 13.589 | 8.345 | 18.695 | 90.00 | 125.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.809 | 7.988 | 19.367 | 90.00 | 126.79 | 90.00 | -1205.641 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 13.507 | 7.946 | 18.490 | 90.00 | 124.96 | 90.00 | -112728.269 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 13.643 | 8.238 | 18.731 | 90.00 | 125.39 | 90.00 | -1200.841 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.775 | 7.968 | 17.935 | 90.00 | 121.25 | 90.00 | -1205.186 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.759 | 7.857 | 17.636 | 90.00 | 120.48 | 90.00 | -112728.042 kJ/mol | 2.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.851 | 8.176 | 17.870 | 90.00 | 121.08 | 90.00 | -1200.692 eV | 1.80% | 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.