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) | 9.531 | 9.520 | 13.035 | 90.00 | 106.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.551 | 8.393 | 13.713 | 90.00 | 102.09 | 90.00 | -798.747 eV | 5.05% | Download CIF |
| MACE-OFF | P21/c (14) | 9.267 | 9.397 | 13.009 | 90.00 | 105.22 | 90.00 | -101188.482 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 9.599 | 9.590 | 13.114 | 90.00 | 106.62 | 90.00 | -798.110 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.397 | 8.474 | 13.705 | 90.00 | 101.90 | 90.00 | -798.569 eV | 4.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.217 | 9.615 | 12.799 | 90.00 | 106.36 | 90.00 | -101188.320 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.702 | 9.670 | 12.954 | 90.00 | 107.90 | 90.00 | -798.030 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.