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 | P21/c (14) | 7.587 | 13.380 | 8.324 | 90.00 | 106.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.669 | 12.954 | 7.819 | 90.00 | 105.61 | 90.00 | -516.886 eV | 1.84% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.497 | 13.363 | 8.245 | 90.00 | 105.42 | 90.00 | -79608.512 kJ/mol | 0.51% | Download CIF |
| UMA | P21/c (14) | 7.737 | 13.606 | 8.465 | 90.00 | 107.36 | 90.00 | -515.039 eV | 0.94% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.084 | 13.018 | 7.548 | 90.00 | 104.47 | 90.00 | -516.065 eV | 3.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.362 | 13.393 | 7.369 | 90.00 | 103.68 | 90.00 | -79608.384 kJ/mol | 3.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.485 | 13.591 | 7.770 | 90.00 | 106.87 | 90.00 | -515.027 eV | 3.34% | 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.