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) | 8.673 | 8.239 | 13.146 | 90.00 | 105.39 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.436 | 8.104 | 12.641 | 90.00 | 106.42 | 90.00 | -608.407 eV | 1.47% | Download CIF |
| MACE-OFF | P21 (4) | 8.433 | 8.017 | 13.059 | 90.00 | 107.87 | 90.00 | -59605.157 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21 (4) | 8.609 | 8.194 | 13.089 | 90.00 | 105.60 | 90.00 | -604.467 eV | 0.31% | Download CIF |
| GAFF+MACE | P21 (4) | 8.239 | 8.272 | 12.581 | 90.00 | 107.33 | 90.00 | -608.393 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.298 | 8.219 | 12.806 | 90.00 | 107.27 | 90.00 | -59605.144 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21 (4) | 8.483 | 8.316 | 12.918 | 90.00 | 106.44 | 90.00 | -604.418 eV | 0.91% | 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.