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) | 11.933 | 11.463 | 19.502 | 90.00 | 101.40 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 11.745 | 11.150 | 18.950 | 90.00 | 102.48 | 90.00 | -1894.559 eV | 1.29% | Download CIF |
| MACE-OFF | C2/c (15) | 11.754 | 10.866 | 18.948 | 90.00 | 101.62 | 90.00 | -196134.263 kJ/mol | 1.61% | Download CIF |
| UMA Best | C2/c (15) | 11.913 | 11.347 | 19.352 | 90.00 | 101.69 | 90.00 | -1882.368 eV | 0.35% | Download CIF |
| GAFF+MACE | C2/c (15) | 11.750 | 11.151 | 18.929 | 90.00 | 102.41 | 90.00 | -1894.552 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 11.758 | 10.871 | 18.917 | 90.00 | 101.37 | 90.00 | -196134.259 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | C2/c (15) | 11.886 | 11.370 | 19.314 | 90.00 | 100.30 | 90.00 | -1882.324 eV | 0.46% | 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.