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) | 8.189 | 10.342 | 10.917 | 105.06 | 98.47 | 99.56 | - | - | Download CIF |
| MACE | P-1 (2) | 8.010 | 10.062 | 10.889 | 103.68 | 98.66 | 98.68 | -566.069 eV | 1.08% | Download CIF |
| MACE-OFF | P-1 (2) | 8.056 | 9.775 | 10.667 | 103.75 | 99.49 | 96.26 | -64380.736 kJ/mol | 2.09% | Download CIF |
| UMA Best | P-1 (2) | 8.167 | 10.303 | 10.878 | 104.96 | 98.60 | 99.33 | -564.630 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.067 | 9.818 | 10.801 | 102.59 | 99.19 | 96.77 | -566.062 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.088 | 9.657 | 10.702 | 104.15 | 98.25 | 95.46 | -64380.735 kJ/mol | 2.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.241 | 9.905 | 10.870 | 104.38 | 98.36 | 96.50 | -564.605 eV | 1.24% | 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.