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 (4) | 12.442 | 8.222 | 13.668 | 90.00 | 102.62 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.302 | 7.965 | 13.269 | 90.00 | 101.60 | 90.00 | -892.611 eV | 1.29% | Download CIF |
| MACE-OFF | P21 (4) | 12.057 | 7.959 | 13.096 | 90.00 | 102.11 | 90.00 | -88796.344 kJ/mol | 1.79% | Download CIF |
| UMA Best | P21 (4) | 12.372 | 8.167 | 13.542 | 90.00 | 102.67 | 90.00 | -889.598 eV | 0.36% | Download CIF |
| GAFF+MACE | P21 (4) | 12.275 | 7.846 | 13.436 | 90.00 | 100.59 | 90.00 | -892.361 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.174 | 7.791 | 13.366 | 90.00 | 101.61 | 90.00 | -88796.269 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21 (4) | 12.272 | 7.935 | 13.529 | 90.00 | 101.77 | 90.00 | -889.558 eV | 1.06% | 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.