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) | 3.924 | 22.575 | 11.686 | 90.00 | 105.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.805 | 23.130 | 11.412 | 90.00 | 102.99 | 90.00 | -696.288 eV | 1.52% | Download CIF |
| MACE-OFF | P21/c (14) | 3.825 | 22.606 | 11.074 | 90.00 | 101.54 | 90.00 | -76487.133 kJ/mol | 1.66% | Download CIF |
| UMA Best | P21/c (14) | 3.925 | 22.597 | 11.695 | 90.00 | 105.27 | 90.00 | -694.920 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.954 | 21.814 | 11.977 | 90.00 | 107.40 | 90.00 | -695.883 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.073 | 20.684 | 11.860 | 90.00 | 106.31 | 90.00 | -76487.026 kJ/mol | 2.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.163 | 20.853 | 12.034 | 90.00 | 105.38 | 90.00 | -694.726 eV | 2.79% | 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.