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) | 10.861 | 20.838 | 19.880 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.569 | 20.499 | 18.979 | 90.00 | 90.00 | 90.00 | -2863.213 eV | 1.47% | Download CIF |
| MACE-OFF | Pbca (61) | 10.575 | 20.694 | 19.616 | 90.00 | 90.00 | 90.00 | -347825.789 kJ/mol | 0.78% | Download CIF |
| UMA Best | Pbca (61) | 10.829 | 20.833 | 19.823 | 90.00 | 90.00 | 90.00 | -2854.113 eV | 0.10% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.692 | 20.407 | 18.852 | 90.00 | 90.00 | 90.00 | -2863.189 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.954 | 20.397 | 18.991 | 90.00 | 90.00 | 90.00 | -347825.818 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.993 | 20.718 | 19.286 | 90.00 | 90.00 | 90.00 | -2853.919 eV | 0.80% | 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.