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) | 12.268 | 19.247 | 16.332 | 90.00 | 110.84 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 11.675 | 19.087 | 15.726 | 90.00 | 111.52 | 90.00 | -2478.354 eV | 1.63% | Download CIF |
| MACE-OFF | C2/c (15) | 11.954 | 18.659 | 16.163 | 90.00 | 110.99 | 90.00 | -246774.690 kJ/mol | 1.12% | Download CIF |
| UMA Best | C2/c (15) | 12.137 | 19.209 | 16.165 | 90.00 | 110.48 | 90.00 | -2465.351 eV | 0.41% | Download CIF |
| GAFF+MACE | C2/c (15) | 11.669 | 19.082 | 15.732 | 90.00 | 111.47 | 90.00 | -2478.352 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 11.945 | 18.633 | 16.237 | 90.00 | 111.24 | 90.00 | -246774.711 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | C2/c (15) | 12.018 | 18.879 | 16.221 | 90.00 | 110.64 | 90.00 | -2465.332 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.