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) | 8.076 | 10.827 | 9.528 | 90.00 | 101.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.059 | 10.519 | 9.695 | 90.00 | 102.31 | 90.00 | -516.047 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 7.899 | 10.970 | 9.707 | 90.00 | 103.06 | 90.00 | -73863.197 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 8.115 | 10.894 | 9.581 | 90.00 | 101.52 | 90.00 | -513.761 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.957 | 10.527 | 9.779 | 90.00 | 105.19 | 90.00 | -516.029 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.854 | 11.198 | 9.500 | 90.00 | 105.82 | 90.00 | -73863.156 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.066 | 11.111 | 9.608 | 90.00 | 105.68 | 90.00 | -513.672 eV | 1.00% | 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.