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) | 6.430 | 15.660 | 14.070 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.329 | 15.149 | 13.977 | 90.00 | 90.00 | 90.00 | -878.903 eV | 0.92% | Download CIF |
| MACE-OFF | Pbca (61) | 6.436 | 15.442 | 13.444 | 90.00 | 90.00 | 90.00 | -103712.516 kJ/mol | 0.99% | Download CIF |
| UMA Best | Pbca (61) | 6.433 | 15.660 | 14.071 | 90.00 | 90.00 | 90.00 | -873.670 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.224 | 15.142 | 14.148 | 90.00 | 90.00 | 90.00 | -878.892 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.357 | 15.650 | 13.490 | 90.00 | 90.00 | 90.00 | -103712.437 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.108 | 15.722 | 13.818 | 90.00 | 90.00 | 90.00 | -873.402 eV | 1.20% | 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.