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 | P1 (1) | 6.616 | 9.848 | 10.353 | 82.36 | 75.72 | 71.99 | - | - | Download CIF |
| MACE Best | P1 (1) | 6.616 | 9.848 | 10.353 | 82.36 | 75.72 | 71.99 | - | 0.00% | Download CIF |
| MACE-OFF | P1 (1) | 6.423 | 9.623 | 10.201 | 81.97 | 75.95 | 71.43 | -39572.897 kJ/mol | 1.22% | Download CIF |
| UMA | P1 (1) | 6.617 | 9.849 | 10.362 | 82.35 | 75.75 | 72.01 | -401.101 eV | 0.03% | Download CIF |
| GAFF+MACE | P1 (1) | 6.616 | 9.848 | 10.353 | 82.36 | 75.72 | 71.99 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.292 | 9.783 | 10.064 | 80.14 | 77.33 | 71.45 | -39572.879 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P1 (1) | 6.427 | 9.953 | 10.117 | 81.07 | 77.20 | 72.36 | -401.055 eV | 1.33% | 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.