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) | 10.512 | 13.540 | 7.428 | 90.00 | 103.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.587 | 13.462 | 7.561 | 90.00 | 105.61 | 90.00 | -722.637 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 10.204 | 13.019 | 7.773 | 90.00 | 102.84 | 90.00 | -81043.257 kJ/mol | 1.94% | Download CIF |
| UMA Best | P21/c (14) | 10.515 | 13.543 | 7.432 | 90.00 | 103.12 | 90.00 | -718.931 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.558 | 13.125 | 7.497 | 90.00 | 103.49 | 90.00 | -722.343 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.992 | 13.237 | 7.820 | 90.00 | 101.09 | 90.00 | -81043.219 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.570 | 13.639 | 7.613 | 90.00 | 101.06 | 90.00 | -718.809 eV | 0.83% | 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.