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 | P212121 (19) | 7.241 | 11.652 | 13.820 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.196 | 11.671 | 13.954 | 90.00 | 90.00 | 90.00 | -782.991 eV | 0.29% | Download CIF |
| MACE-OFF | P212121 (19) | 7.041 | 11.424 | 13.771 | 90.00 | 90.00 | 90.00 | -70954.442 kJ/mol | 0.85% | Download CIF |
| UMA Best | P212121 (19) | 7.242 | 11.657 | 13.833 | 90.00 | 90.00 | 90.00 | -778.803 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.339 | 14.133 | 11.443 | 90.00 | 90.00 | 90.00 | -782.926 eV | 6.64% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.400 | 13.895 | 10.848 | 90.00 | 90.00 | 90.00 | -70954.242 kJ/mol | 7.16% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.691 | 13.945 | 10.924 | 90.00 | 90.00 | 90.00 | -778.706 eV | 7.81% | 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.