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) | 11.961 | 13.819 | 22.660 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.524 | 14.143 | 22.639 | 90.00 | 90.00 | 90.00 | -2457.718 eV | 1.02% | Download CIF |
| MACE-OFF Best | Pbca (61) | 12.228 | 13.874 | 22.255 | 90.00 | 90.00 | 90.00 | -487518.851 kJ/mol | 0.74% | Download CIF |
| UMA | Pbca (61) | 12.257 | 14.153 | 23.181 | 90.00 | 90.00 | 90.00 | -2441.548 eV | 1.20% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.570 | 14.057 | 22.444 | 90.00 | 90.00 | 90.00 | -2457.699 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.450 | 13.789 | 22.014 | 90.00 | 90.00 | 90.00 | -487518.508 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.387 | 14.117 | 22.960 | 90.00 | 90.00 | 90.00 | -2441.492 eV | 1.17% | 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.