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) | 8.796 | 26.849 | 10.654 | 90.00 | 105.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.993 | 24.968 | 10.128 | 90.00 | 109.71 | 90.00 | -1508.883 eV | 2.73% | Download CIF |
| MACE-OFF | P21/c (14) | 8.716 | 26.123 | 10.348 | 90.00 | 106.60 | 90.00 | -162357.869 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 8.797 | 26.770 | 10.637 | 90.00 | 105.75 | 90.00 | -1503.756 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.061 | 26.520 | 9.959 | 90.00 | 113.89 | 90.00 | -1508.271 eV | 2.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.882 | 27.261 | 10.375 | 90.00 | 112.41 | 90.00 | -162356.532 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.965 | 27.526 | 10.593 | 90.00 | 112.16 | 90.00 | -1502.345 eV | 1.43% | 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.