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 | P21212 (18) | 11.872 | 22.724 | 5.591 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P21212 (18) | 11.872 | 22.724 | 5.591 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21212 (18) | 11.705 | 22.376 | 5.312 | 90.00 | 90.00 | 90.00 | -96162.529 kJ/mol | 1.32% | Download CIF |
| UMA | P21212 (18) | 11.812 | 22.633 | 5.497 | 90.00 | 90.00 | 90.00 | -1021.437 eV | 0.43% | Download CIF |
| GAFF+MACE | P21212 (18) | 11.872 | 22.724 | 5.591 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 11.414 | 22.445 | 5.371 | 90.00 | 90.00 | 90.00 | -96162.499 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21212 (18) | 11.519 | 22.747 | 5.574 | 90.00 | 90.00 | 90.00 | -1021.369 eV | 0.56% | 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.