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 (4) | 4.746 | 23.351 | 4.849 | 90.00 | 105.48 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.438 | 23.260 | 4.670 | 90.00 | 102.45 | 90.00 | -361.540 eV | 2.04% | Download CIF |
| MACE-OFF | P21 (4) | 4.560 | 23.200 | 4.795 | 90.00 | 101.42 | 90.00 | -50772.018 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21 (4) | 4.658 | 23.332 | 4.834 | 90.00 | 105.40 | 90.00 | -360.888 eV | 0.38% | Download CIF |
| GAFF+MACE | P21 (4) | 4.611 | 22.269 | 4.823 | 90.00 | 108.65 | 90.00 | -360.977 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.665 | 22.444 | 4.834 | 90.00 | 103.55 | 90.00 | -50771.896 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21 (4) | 4.724 | 22.842 | 4.861 | 90.00 | 107.55 | 90.00 | -360.500 eV | 0.67% | 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.