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) | 18.448 | 12.991 | 10.860 | 90.00 | 103.31 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 16.462 | 13.228 | 10.413 | 90.00 | 102.34 | 90.00 | -1596.978 eV | 2.87% | Download CIF |
| MACE-OFF | C2/c (15) | 17.790 | 12.685 | 10.263 | 90.00 | 99.94 | 90.00 | -210761.684 kJ/mol | 2.21% | Download CIF |
| UMA Best | C2/c (15) | 18.333 | 12.901 | 10.849 | 90.00 | 102.60 | 90.00 | -1596.381 eV | 0.30% | Download CIF |
| GAFF+MACE | C2/c (15) | 16.522 | 13.237 | 10.383 | 90.00 | 102.27 | 90.00 | -1596.719 eV | 2.88% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 17.775 | 12.811 | 10.313 | 90.00 | 101.32 | 90.00 | -210761.248 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.275 | 13.052 | 10.741 | 90.00 | 102.59 | 90.00 | -1596.272 eV | 0.48% | 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.