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 | P21/c (14) | 13.691 | 13.863 | 21.663 | 90.00 | 126.06 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 13.695 | 13.858 | 21.622 | 90.00 | 125.89 | 90.00 | -2232.170 eV | 0.06% | Download CIF |
| MACE-OFF | P21/c (14) | 13.423 | 13.500 | 21.147 | 90.00 | 126.57 | 90.00 | -241435.184 kJ/mol | 1.21% | Download CIF |
| UMA | P21/c (14) | 13.625 | 13.771 | 21.581 | 90.00 | 126.26 | 90.00 | -2226.562 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.002 | 14.155 | 21.334 | 90.00 | 122.92 | 90.00 | -2231.199 eV | 1.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.656 | 14.020 | 21.320 | 90.00 | 123.58 | 90.00 | -241434.439 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.870 | 14.150 | 21.576 | 90.00 | 123.52 | 90.00 | -2226.026 eV | 1.65% | 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.