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 | Ibca (73) | 11.345 | 22.872 | 23.616 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Ibca (73) | 11.782 | 22.664 | 23.357 | 90.00 | 90.00 | 90.00 | -4070.914 eV | 0.98% | Download CIF |
| MACE-OFF | Ibca (73) | 11.223 | 23.037 | 23.481 | 90.00 | 90.00 | 90.00 | -470445.048 kJ/mol | 0.40% | Download CIF |
| UMA Best | Ibca (73) | 11.454 | 22.923 | 23.620 | 90.00 | 90.00 | 90.00 | -4062.869 eV | 0.20% | Download CIF |
| GAFF+MACE | Ibca (73) | 10.791 | 22.396 | 25.479 | 90.00 | 90.00 | 90.00 | -4070.650 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | Ibca (73) | 10.186 | 22.835 | 25.527 | 90.00 | 90.00 | 90.00 | -470444.731 kJ/mol | 3.08% | Download CIF |
| GAFF+UMA | Ibca (73) | 10.855 | 22.728 | 25.447 | 90.00 | 90.00 | 90.00 | -4062.639 eV | 2.12% | 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.