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) | 20.188 | 7.184 | 17.027 | 90.00 | 101.06 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.900 | 7.044 | 16.540 | 90.00 | 100.07 | 90.00 | -1625.987 eV | 1.13% | Download CIF |
| MACE-OFF | C2/c (15) | 19.955 | 7.019 | 16.811 | 90.00 | 102.64 | 90.00 | -179008.578 kJ/mol | 0.93% | Download CIF |
| UMA Best | C2/c (15) | 20.196 | 7.187 | 17.032 | 90.00 | 101.06 | 90.00 | -1619.983 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.597 | 7.048 | 16.597 | 90.00 | 96.16 | 90.00 | -1625.985 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.576 | 7.023 | 16.881 | 90.00 | 98.66 | 90.00 | -179008.412 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.996 | 7.228 | 17.045 | 90.00 | 97.31 | 90.00 | -1619.829 eV | 0.63% | 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.