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) | 5.318 | 17.715 | 14.601 | 90.00 | 101.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.411 | 17.529 | 13.610 | 90.00 | 107.27 | 90.00 | -882.949 eV | 2.11% | Download CIF |
| MACE-OFF | P21/c (14) | 5.209 | 17.416 | 13.992 | 90.00 | 101.48 | 90.00 | -111786.044 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 5.308 | 17.699 | 14.569 | 90.00 | 101.87 | 90.00 | -878.922 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.861 | 18.170 | 14.661 | 90.00 | 99.85 | 90.00 | -882.628 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.162 | 17.674 | 13.911 | 90.00 | 100.55 | 90.00 | -111786.007 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.108 | 18.385 | 14.779 | 90.00 | 100.56 | 90.00 | -878.788 eV | 1.60% | 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.