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) | 7.122 | 11.935 | 18.009 | 90.00 | 107.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.064 | 11.682 | 17.876 | 90.00 | 106.91 | 90.00 | -968.703 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 7.079 | 11.792 | 17.790 | 90.00 | 107.58 | 90.00 | -146263.611 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21/c (14) | 7.124 | 11.947 | 18.027 | 90.00 | 107.34 | 90.00 | -964.328 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.144 | 10.306 | 17.685 | 90.00 | 107.44 | 90.00 | -969.300 eV | 4.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.431 | 11.448 | 17.030 | 90.00 | 102.26 | 90.00 | -146263.211 kJ/mol | 2.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.544 | 11.328 | 17.501 | 90.00 | 101.64 | 90.00 | -963.628 eV | 2.84% | 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.