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) | 8.828 | 17.181 | 27.896 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.856 | 16.430 | 27.783 | 90.00 | 90.00 | 90.00 | -2848.272 eV | 0.85% | Download CIF |
| MACE-OFF | Pbca (61) | 8.645 | 17.132 | 27.444 | 90.00 | 90.00 | 90.00 | -300139.212 kJ/mol | 0.66% | Download CIF |
| UMA Best | Pbca (61) | 8.823 | 17.126 | 27.890 | 90.00 | 90.00 | 90.00 | -2845.036 eV | 0.07% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.852 | 16.444 | 27.652 | 90.00 | 90.00 | 90.00 | -2847.743 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.680 | 17.194 | 27.589 | 90.00 | 90.00 | 90.00 | -300139.078 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.837 | 17.202 | 28.037 | 90.00 | 90.00 | 90.00 | -2844.539 eV | 0.12% | 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.