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 | P21 (4) | 11.331 | 7.541 | 13.170 | 90.00 | 111.89 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.249 | 7.058 | 13.081 | 90.00 | 112.19 | 90.00 | -669.679 eV | 1.33% | Download CIF |
| MACE-OFF | P21 (4) | 10.903 | 7.147 | 12.626 | 90.00 | 109.30 | 90.00 | -65908.271 kJ/mol | 2.43% | Download CIF |
| UMA Best | P21 (4) | 11.217 | 7.463 | 13.073 | 90.00 | 111.40 | 90.00 | -665.719 eV | 0.51% | Download CIF |
| GAFF+MACE | P21 (4) | 11.189 | 6.999 | 13.173 | 90.00 | 111.75 | 90.00 | -669.635 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.799 | 7.195 | 12.963 | 90.00 | 111.10 | 90.00 | -65908.225 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | P21 (4) | 11.099 | 7.419 | 13.316 | 90.00 | 113.04 | 90.00 | -665.582 eV | 0.90% | 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.