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) | 4.925 | 10.016 | 26.130 | 90.00 | 98.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.913 | 10.093 | 25.179 | 90.00 | 97.54 | 90.00 | -876.844 eV | 0.82% | Download CIF |
| MACE-OFF | P21/c (14) | 4.805 | 9.840 | 25.653 | 90.00 | 97.11 | 90.00 | -105864.128 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 4.896 | 9.938 | 26.058 | 90.00 | 97.82 | 90.00 | -875.264 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.912 | 10.254 | 24.455 | 90.00 | 95.79 | 90.00 | -876.858 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.028 | 9.499 | 25.440 | 90.00 | 97.88 | 90.00 | -105864.110 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.025 | 9.841 | 25.637 | 90.00 | 97.13 | 90.00 | -875.175 eV | 1.03% | 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.