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 | Pna21 (33) | 11.405 | 14.943 | 10.868 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 11.209 | 14.702 | 10.607 | 90.00 | 90.00 | 90.00 | -1263.527 eV | 0.96% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.331 | 14.862 | 10.834 | 90.00 | 90.00 | 90.00 | -147291.453 kJ/mol | 0.25% | Download CIF |
| UMA Best | Pna21 (33) | 11.407 | 14.946 | 10.871 | 90.00 | 90.00 | 90.00 | -1257.770 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.430 | 14.535 | 10.374 | 90.00 | 90.00 | 90.00 | -1263.851 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.400 | 14.633 | 10.809 | 90.00 | 90.00 | 90.00 | -147291.417 kJ/mol | 0.44% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.467 | 14.853 | 10.788 | 90.00 | 90.00 | 90.00 | -1257.732 eV | 0.31% | 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.