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) | 20.659 | 18.814 | 25.107 | 90.00 | 121.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.487 | 18.883 | 24.663 | 90.00 | 121.07 | 90.00 | -5596.630 eV | 0.51% | Download CIF |
| MACE-OFF | P21/c (14) | 20.530 | 18.698 | 24.902 | 90.00 | 121.08 | 90.00 | -670605.670 kJ/mol | 0.36% | Download CIF |
| UMA Best | P21/c (14) | 20.661 | 18.816 | 25.109 | 90.00 | 121.22 | 90.00 | -5564.683 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.588 | 18.863 | 24.324 | 90.00 | 120.73 | 90.00 | -5596.542 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.510 | 18.606 | 24.650 | 90.00 | 121.44 | 90.00 | -670605.670 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.022 | 18.720 | 24.824 | 90.00 | 120.13 | 90.00 | -5564.196 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.