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/c (14) | 11.832 | 7.427 | 13.177 | 90.00 | 109.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.441 | 7.490 | 13.052 | 90.00 | 108.69 | 90.00 | -744.491 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 11.775 | 7.100 | 12.742 | 90.00 | 110.86 | 90.00 | -84799.653 kJ/mol | 1.46% | Download CIF |
| UMA Best | P21/c (14) | 11.768 | 7.383 | 13.120 | 90.00 | 109.88 | 90.00 | -742.054 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.299 | 7.579 | 13.083 | 90.00 | 108.50 | 90.00 | -744.508 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.807 | 7.051 | 12.723 | 90.00 | 110.00 | 90.00 | -84799.649 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.896 | 7.298 | 13.084 | 90.00 | 109.05 | 90.00 | -742.019 eV | 0.57% | 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.