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) | 11.642 | 18.540 | 19.364 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.230 | 18.212 | 19.070 | 90.00 | 90.00 | 90.00 | -2686.795 eV | 1.14% | Download CIF |
| MACE-OFF | Pbca (61) | 11.312 | 18.031 | 19.264 | 90.00 | 90.00 | 90.00 | -250131.507 kJ/mol | 1.02% | Download CIF |
| UMA Best | Pbca (61) | 11.559 | 18.464 | 19.337 | 90.00 | 90.00 | 90.00 | -2675.183 eV | 0.21% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.311 | 18.001 | 19.058 | 90.00 | 90.00 | 90.00 | -2685.874 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.288 | 17.911 | 19.183 | 90.00 | 90.00 | 90.00 | -250131.459 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.482 | 18.328 | 19.272 | 90.00 | 90.00 | 90.00 | -2674.913 eV | 0.50% | 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.