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 | P21/c (14) | 5.427 | 5.187 | 24.685 | 90.00 | 96.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.423 | 5.198 | 24.409 | 90.00 | 95.94 | 90.00 | -464.693 eV | 0.29% | Download CIF |
| MACE-OFF | P21/c (14) | 5.410 | 5.146 | 24.621 | 90.00 | 97.47 | 90.00 | -68115.451 kJ/mol | 0.31% | Download CIF |
| UMA Best | P21/c (14) | 5.430 | 5.187 | 24.696 | 90.00 | 96.61 | 90.00 | -463.054 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.410 | 5.375 | 23.735 | 90.00 | 95.77 | 90.00 | -464.706 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.341 | 5.188 | 24.659 | 90.00 | 99.71 | 90.00 | -68115.464 kJ/mol | 0.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.263 | 5.476 | 23.670 | 90.00 | 99.26 | 90.00 | -463.049 eV | 2.37% | 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.