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) | 16.337 | 9.579 | 21.471 | 90.00 | 129.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.759 | 9.763 | 22.316 | 90.00 | 131.31 | 90.00 | -1820.127 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 15.965 | 9.135 | 20.653 | 90.00 | 129.78 | 90.00 | -214876.276 kJ/mol | 1.79% | Download CIF |
| UMA Best | P21/c (14) | 16.446 | 9.616 | 21.652 | 90.00 | 129.96 | 90.00 | -1802.244 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.826 | 9.783 | 22.212 | 90.00 | 131.22 | 90.00 | -1820.132 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.967 | 9.208 | 20.489 | 90.00 | 129.14 | 90.00 | -214876.252 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.423 | 9.597 | 21.230 | 90.00 | 128.34 | 90.00 | -1802.081 eV | 0.45% | 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.