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) | 10.205 | 11.880 | 11.289 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.859 | 11.304 | 11.066 | 90.00 | 90.00 | 90.00 | -872.085 eV | 1.70% | Download CIF |
| MACE-OFF Best | Pbca (61) | 10.161 | 11.816 | 11.238 | 90.00 | 90.00 | 90.00 | -171390.489 kJ/mol | 0.24% | Download CIF |
| UMA | Pbca (61) | 10.263 | 11.953 | 11.405 | 90.00 | 90.00 | 90.00 | -859.461 eV | 0.37% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.717 | 11.261 | 11.234 | 90.00 | 90.00 | 90.00 | -872.095 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.772 | 12.106 | 12.914 | 90.00 | 90.00 | 90.00 | -171390.363 kJ/mol | 5.06% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.861 | 11.903 | 11.910 | 90.00 | 90.00 | 90.00 | -859.452 eV | 1.51% | 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.