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) | 7.724 | 8.946 | 17.220 | 90.00 | 101.05 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.384 | 8.825 | 16.829 | 90.00 | 99.96 | 90.00 | -761.551 eV | 1.44% | Download CIF |
| MACE-OFF | P21 (4) | 7.571 | 8.715 | 16.695 | 90.00 | 101.67 | 90.00 | -89387.632 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21 (4) | 7.694 | 8.914 | 17.119 | 90.00 | 101.25 | 90.00 | -757.735 eV | 0.24% | Download CIF |
| GAFF+MACE | P21 (4) | 7.378 | 8.878 | 16.985 | 90.00 | 102.45 | 90.00 | -761.400 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.606 | 8.810 | 16.492 | 90.00 | 102.09 | 90.00 | -89387.516 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21 (4) | 7.645 | 8.989 | 16.832 | 90.00 | 101.60 | 90.00 | -757.522 eV | 0.68% | 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.