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 (5) | 14.838 | 6.474 | 13.373 | 90.00 | 98.93 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 13.927 | 6.357 | 12.945 | 90.00 | 98.38 | 90.00 | -799.966 eV | 1.91% | Download CIF |
| MACE-OFF | C2 (5) | 14.518 | 6.358 | 13.035 | 90.00 | 98.05 | 90.00 | -93542.188 kJ/mol | 1.16% | Download CIF |
| UMA Best | C2 (5) | 14.853 | 6.472 | 13.379 | 90.00 | 99.01 | 90.00 | -796.862 eV | 0.04% | Download CIF |
| GAFF+MACE | C2 (5) | 13.950 | 6.361 | 12.913 | 90.00 | 98.05 | 90.00 | -799.948 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 14.694 | 6.355 | 12.984 | 90.00 | 97.77 | 90.00 | -93542.164 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | C2 (5) | 15.012 | 6.466 | 13.171 | 90.00 | 98.16 | 90.00 | -796.769 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.