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) | 20.196 | 7.019 | 13.309 | 90.00 | 106.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.377 | 7.038 | 13.303 | 90.00 | 106.95 | 90.00 | -1229.424 eV | 0.22% | Download CIF |
| MACE-OFF | P21/c (14) | 20.110 | 6.969 | 13.263 | 90.00 | 107.14 | 90.00 | -148849.462 kJ/mol | 0.28% | Download CIF |
| UMA Best | P21/c (14) | 20.210 | 7.020 | 13.318 | 90.00 | 106.80 | 90.00 | -1227.345 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.921 | 6.933 | 13.426 | 90.00 | 108.55 | 90.00 | -1229.412 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.472 | 6.766 | 13.518 | 90.00 | 109.20 | 90.00 | -148849.468 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.862 | 7.005 | 13.680 | 90.00 | 108.93 | 90.00 | -1227.163 eV | 1.25% | 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.