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 | P-1 (2) | 7.491 | 9.427 | 10.977 | 91.75 | 106.22 | 92.22 | - | - | Download CIF |
| MACE | P-1 (2) | 7.464 | 9.185 | 10.872 | 92.55 | 107.01 | 92.31 | -466.635 eV | 0.80% | Download CIF |
| MACE-OFF | P-1 (2) | 7.338 | 9.243 | 10.859 | 91.41 | 105.42 | 92.16 | -56883.963 kJ/mol | 0.96% | Download CIF |
| UMA Best | P-1 (2) | 7.495 | 9.443 | 10.988 | 91.78 | 106.16 | 92.23 | -465.696 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.280 | 9.363 | 10.291 | 84.78 | 73.57 | 84.89 | -466.684 eV | 5.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.167 | 9.427 | 10.488 | 84.91 | 73.17 | 84.74 | -56883.914 kJ/mol | 5.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.353 | 9.565 | 10.524 | 85.00 | 71.88 | 85.77 | -465.622 eV | 5.64% | 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.