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) | 10.178 | 21.780 | 11.615 | 90.00 | 90.55 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.728 | 22.404 | 11.016 | 90.00 | 90.62 | 90.00 | -1784.663 eV | 2.08% | Download CIF |
| MACE-OFF | P21 (4) | 9.964 | 21.405 | 11.185 | 90.00 | 90.80 | 90.00 | -171738.660 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21 (4) | 10.180 | 21.789 | 11.617 | 90.00 | 90.55 | 90.00 | -1774.051 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 9.665 | 22.310 | 11.121 | 90.00 | 91.72 | 90.00 | -1783.945 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.955 | 21.676 | 11.255 | 90.00 | 90.58 | 90.00 | -171738.468 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21 (4) | 10.182 | 21.874 | 11.637 | 90.00 | 90.30 | 90.00 | -1773.977 eV | 0.13% | 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.