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) | 10.626 | 5.823 | 17.450 | 90.00 | 112.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.150 | 5.855 | 17.088 | 90.00 | 113.52 | 90.00 | -682.945 eV | 1.32% | Download CIF |
| MACE-OFF | P21/c (14) | 10.555 | 5.702 | 17.197 | 90.00 | 112.46 | 90.00 | -86860.095 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 10.590 | 5.818 | 17.300 | 90.00 | 111.98 | 90.00 | -680.435 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.014 | 5.919 | 17.277 | 90.00 | 115.16 | 90.00 | -682.944 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.573 | 6.288 | 17.407 | 90.00 | 115.19 | 90.00 | -86860.051 kJ/mol | 3.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.426 | 5.906 | 17.288 | 90.00 | 112.97 | 90.00 | -680.428 eV | 0.79% | 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.