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) | 13.842 | 10.875 | 7.169 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.572 | 10.600 | 7.031 | 90.00 | 90.00 | 90.00 | -731.422 eV | 1.07% | Download CIF |
| MACE-OFF | Pna21 (33) | 13.424 | 10.641 | 7.054 | 90.00 | 90.00 | 90.00 | -105102.242 kJ/mol | 1.13% | Download CIF |
| UMA Best | Pna21 (33) | 13.847 | 10.877 | 7.171 | 90.00 | 90.00 | 90.00 | -724.945 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 13.482 | 10.551 | 7.099 | 90.00 | 90.00 | 90.00 | -731.414 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 13.305 | 10.608 | 7.131 | 90.00 | 90.00 | 90.00 | -105102.241 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | Pna21 (33) | 13.632 | 10.729 | 7.199 | 90.00 | 90.00 | 90.00 | -724.935 eV | 0.55% | 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.