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 | P-1 (2) | 8.431 | 9.168 | 11.732 | 73.14 | 89.95 | 67.16 | - | - | Download CIF |
| MACE | P-1 (2) | 8.329 | 9.184 | 12.052 | 104.77 | 92.94 | 111.55 | -567.340 eV | 8.00% | Download CIF |
| MACE-OFF Best | P-1 (2) | 8.250 | 8.982 | 11.521 | 73.87 | 89.85 | 67.80 | -52212.946 kJ/mol | 1.14% | Download CIF |
| UMA | P-1 (2) | 8.447 | 9.179 | 11.764 | 106.77 | 90.02 | 112.79 | -564.630 eV | 7.44% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.020 | 9.242 | 12.824 | 105.98 | 91.84 | 114.46 | -567.206 eV | 10.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.845 | 9.074 | 12.593 | 72.19 | 89.19 | 64.98 | -52212.827 kJ/mol | 2.91% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.058 | 9.218 | 12.800 | 107.41 | 91.05 | 115.31 | -564.538 eV | 10.08% | 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.