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) | 11.146 | 8.456 | 11.576 | 90.00 | 99.08 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.886 | 8.221 | 11.361 | 90.00 | 100.77 | 90.00 | -698.722 eV | 1.32% | Download CIF |
| MACE-OFF | P21 (4) | 10.873 | 8.166 | 11.384 | 90.00 | 101.04 | 90.00 | -74759.643 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21 (4) | 11.081 | 8.417 | 11.560 | 90.00 | 99.31 | 90.00 | -695.752 eV | 0.22% | Download CIF |
| GAFF+MACE | P21 (4) | 10.845 | 8.193 | 11.389 | 90.00 | 101.82 | 90.00 | -698.642 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.917 | 8.173 | 11.417 | 90.00 | 101.11 | 90.00 | -74759.619 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21 (4) | 11.064 | 8.319 | 11.526 | 90.00 | 100.43 | 90.00 | -695.709 eV | 0.59% | 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.