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 | C2/c (15) | 21.141 | 9.610 | 13.980 | 90.00 | 107.33 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.268 | 9.190 | 13.786 | 90.00 | 107.61 | 90.00 | -1788.899 eV | 1.67% | Download CIF |
| MACE-OFF | C2/c (15) | 20.907 | 9.351 | 13.577 | 90.00 | 107.57 | 90.00 | -211193.637 kJ/mol | 1.14% | Download CIF |
| UMA Best | C2/c (15) | 21.149 | 9.612 | 13.981 | 90.00 | 107.34 | 90.00 | -1778.844 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.328 | 9.187 | 13.779 | 90.00 | 108.10 | 90.00 | -1788.894 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.964 | 9.273 | 13.667 | 90.00 | 109.93 | 90.00 | -211193.239 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.121 | 9.479 | 13.964 | 90.00 | 110.34 | 90.00 | -1778.089 eV | 0.54% | 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.