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) | 7.760 | 11.053 | 18.670 | 96.02 | 98.97 | 96.28 | - | - | Download CIF |
| MACE | P-1 (2) | 7.873 | 10.892 | 18.305 | 97.88 | 98.37 | 95.26 | -1075.219 eV | 1.14% | Download CIF |
| MACE-OFF | P-1 (2) | 7.604 | 10.950 | 18.142 | 96.73 | 98.92 | 96.94 | -111228.167 kJ/mol | 1.09% | Download CIF |
| UMA Best | P-1 (2) | 7.764 | 11.058 | 18.682 | 96.02 | 98.98 | 96.30 | -1073.198 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.380 | 11.375 | 18.701 | 96.42 | 97.47 | 94.86 | -1075.054 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.569 | 10.935 | 18.064 | 96.67 | 98.48 | 98.04 | -111227.739 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.384 | 11.324 | 19.301 | 93.94 | 96.54 | 96.06 | -1072.429 eV | 2.22% | 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.