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) | 24.356 | 10.703 | 8.967 | 90.00 | 93.22 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 23.423 | 9.797 | 9.653 | 90.00 | 92.34 | 90.00 | -1568.999 eV | 3.41% | Download CIF |
| MACE-OFF | C2/c (15) | 23.675 | 10.043 | 8.940 | 90.00 | 91.17 | 90.00 | -162621.500 kJ/mol | 1.73% | Download CIF |
| UMA | C2/c (15) | 23.820 | 10.257 | 9.403 | 90.00 | 91.79 | 90.00 | -1564.460 eV | 2.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.418 | 10.745 | 7.542 | 90.00 | 98.55 | 90.00 | -1567.637 eV | 5.30% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.473 | 10.334 | 7.696 | 90.00 | 97.79 | 90.00 | -162620.500 kJ/mol | 5.49% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 23.866 | 10.397 | 9.254 | 90.00 | 92.19 | 90.00 | -1564.357 eV | 1.44% | 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.