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 | Pc (7) | 22.086 | 18.746 | 12.176 | 90.00 | 104.84 | 90.00 | - | - | Download CIF |
| MACE Best | Pc (7) | 22.086 | 18.746 | 12.176 | 90.00 | 104.84 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pc (7) | 21.830 | 18.542 | 11.926 | 90.00 | 105.02 | 90.00 | -293314.777 kJ/mol | 0.73% | Download CIF |
| UMA | Pc (7) | 22.089 | 18.746 | 12.176 | 90.00 | 104.84 | 90.00 | -3191.873 eV | 0.00% | Download CIF |
| GAFF+MACE | Pc (7) | 22.086 | 18.746 | 12.176 | 90.00 | 104.84 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 21.653 | 9.090 | 11.811 | 90.00 | 103.72 | 90.00 | -146657.212 kJ/mol | 9.52% | Download CIF |
| GAFF+UMA | Pc (7) | 21.957 | 9.319 | 12.132 | 90.00 | 105.04 | 90.00 | -1595.900 eV | 8.56% | 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.