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 | Pbca (61) | 7.652 | 15.776 | 22.750 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.381 | 17.953 | 22.305 | 90.00 | 90.00 | 90.00 | -1692.099 eV | 3.22% | Download CIF |
| MACE-OFF | Pbca (61) | 7.491 | 15.561 | 22.546 | 90.00 | 90.00 | 90.00 | -288304.305 kJ/mol | 0.73% | Download CIF |
| UMA Best | Pbca (61) | 7.713 | 15.819 | 23.091 | 90.00 | 90.00 | 90.00 | -1685.339 eV | 0.43% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.200 | 17.926 | 22.860 | 90.00 | 90.00 | 90.00 | -1691.421 eV | 3.34% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.468 | 16.998 | 22.607 | 90.00 | 90.00 | 90.00 | -288299.838 kJ/mol | 3.98% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.994 | 17.078 | 23.279 | 90.00 | 90.00 | 90.00 | -1684.796 eV | 3.20% | 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.