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) | 19.679 | 8.890 | 8.584 | 90.00 | 113.49 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.695 | 8.310 | 8.277 | 90.00 | 111.78 | 90.00 | -972.935 eV | 2.70% | Download CIF |
| MACE-OFF | C2/c (15) | 19.258 | 8.836 | 8.299 | 90.00 | 113.33 | 90.00 | -107567.339 kJ/mol | 1.03% | Download CIF |
| UMA Best | C2/c (15) | 19.745 | 8.909 | 8.601 | 90.00 | 113.57 | 90.00 | -965.852 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.277 | 8.403 | 11.046 | 112.36 | 110.32 | 90.00 | -486.441 eV | 17.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.449 | 8.892 | 10.642 | 114.70 | 113.27 | 90.00 | -53783.626 kJ/mol | 15.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.702 | 8.987 | 10.876 | 114.40 | 113.09 | 90.00 | -482.907 eV | 16.23% | 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.