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) | 7.304 | 15.880 | 11.383 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.926 | 16.126 | 11.866 | 90.00 | 90.00 | 90.00 | -964.222 eV | 1.83% | Download CIF |
| MACE-OFF | Pbca (61) | 7.633 | 14.550 | 11.467 | 90.00 | 90.00 | 90.00 | -138323.687 kJ/mol | 2.27% | Download CIF |
| UMA Best | Pbca (61) | 7.174 | 15.859 | 11.438 | 90.00 | 90.00 | 90.00 | -966.001 eV | 0.40% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.197 | 13.035 | 11.386 | 90.00 | 90.00 | 90.00 | -963.836 eV | 7.31% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.862 | 13.935 | 11.511 | 90.00 | 90.00 | 90.00 | -138323.750 kJ/mol | 3.50% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.300 | 16.178 | 11.308 | 90.00 | 90.00 | 90.00 | -965.750 eV | 0.43% | 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.