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 | Pbca (61) | 7.682 | 39.224 | 13.472 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.623 | 38.848 | 13.381 | 90.00 | 90.00 | 90.00 | -2695.692 eV | 0.40% | Download CIF |
| MACE-OFF | Pbca (61) | 7.561 | 39.096 | 13.224 | 90.00 | 90.00 | 90.00 | -303871.917 kJ/mol | 0.62% | Download CIF |
| UMA Best | Pbca (61) | 7.683 | 39.233 | 13.473 | 90.00 | 90.00 | 90.00 | -2685.108 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.600 | 38.950 | 13.519 | 90.00 | 90.00 | 90.00 | -2695.846 eV | 0.35% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.623 | 39.334 | 12.709 | 90.00 | 90.00 | 90.00 | -303872.041 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.652 | 39.034 | 13.399 | 90.00 | 90.00 | 90.00 | -2684.680 eV | 0.24% | 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.