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) | 9.824 | 16.805 | 9.606 | 90.00 | 97.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.133 | 16.889 | 10.702 | 90.00 | 100.06 | 90.00 | -968.947 eV | 3.40% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.605 | 16.796 | 9.597 | 90.00 | 96.31 | 90.00 | -183256.432 kJ/mol | 0.50% | Download CIF |
| UMA | P21/c (14) | 9.940 | 16.987 | 9.737 | 90.00 | 97.49 | 90.00 | -973.822 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.141 | 16.884 | 10.698 | 90.00 | 100.03 | 90.00 | -968.947 eV | 3.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.645 | 16.563 | 9.653 | 90.00 | 96.79 | 90.00 | -183256.374 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.094 | 16.756 | 9.759 | 90.00 | 97.35 | 90.00 | -973.781 eV | 0.78% | 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.