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) | 16.921 | 10.086 | 15.865 | 90.00 | 108.81 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 17.299 | 9.826 | 14.870 | 90.00 | 104.51 | 90.00 | -1656.433 eV | 2.25% | Download CIF |
| MACE-OFF | C2/c (15) | 16.241 | 10.185 | 15.094 | 90.00 | 107.08 | 90.00 | -190797.504 kJ/mol | 1.80% | Download CIF |
| UMA Best | C2/c (15) | 16.737 | 10.110 | 15.467 | 90.00 | 107.26 | 90.00 | -1649.880 eV | 0.78% | Download CIF |
| GAFF+MACE | C2/c (15) | 16.872 | 9.961 | 15.191 | 90.00 | 102.41 | 90.00 | -1656.234 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 15.846 | 10.327 | 15.188 | 90.00 | 106.59 | 90.00 | -190797.478 kJ/mol | 2.37% | Download CIF |
| GAFF+UMA | C2/c (15) | 16.018 | 10.273 | 15.865 | 90.00 | 107.00 | 90.00 | -1649.389 eV | 1.37% | 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.