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) | 18.410 | 24.043 | 19.550 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 17.611 | 18.014 | 23.691 | 90.00 | 90.00 | 90.00 | -1904.736 eV | 8.43% | Download CIF |
| MACE-OFF Best | Pbca (61) | 18.448 | 23.956 | 19.367 | 90.00 | 90.00 | 90.00 | -227497.515 kJ/mol | 0.25% | Download CIF |
| UMA | Pbca (61) | 18.377 | 23.889 | 19.284 | 90.00 | 90.00 | 90.00 | -1899.986 eV | 0.36% | Download CIF |
| GAFF+MACE | Pbca (61) | 17.438 | 18.278 | 25.673 | 90.00 | 90.00 | 90.00 | -1906.775 eV | 10.10% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 18.354 | 23.801 | 19.396 | 90.00 | 90.00 | 90.00 | -227497.844 kJ/mol | 0.35% | Download CIF |
| GAFF+UMA | Pbca (61) | 18.383 | 23.799 | 19.457 | 90.00 | 90.00 | 90.00 | -1899.744 eV | 0.27% | 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.