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 | C2/c (15) | 20.583 | 10.965 | 14.503 | 90.00 | 103.01 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 20.151 | 10.985 | 14.242 | 90.00 | 103.29 | 90.00 | -2103.203 eV | 0.71% | Download CIF |
| MACE-OFF | C2/c (15) | 19.323 | 10.931 | 13.925 | 90.00 | 103.99 | 90.00 | -222524.952 kJ/mol | 1.83% | Download CIF |
| UMA | C2/c (15) | 20.058 | 11.017 | 14.319 | 90.00 | 103.97 | 90.00 | -2099.884 eV | 0.80% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.967 | 11.481 | 13.906 | 100.38 | 90.00 | 118.53 | -1051.921 eV | 14.06% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.239 | 11.012 | 14.058 | 90.00 | 104.12 | 90.00 | -111262.439 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.039 | 11.372 | 14.325 | 101.52 | 90.00 | 119.03 | -1049.954 eV | 13.51% | 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.