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) | 8.562 | 9.399 | 9.788 | 113.28 | 106.07 | 92.27 | - | - | Download CIF |
| MACE | P-1 (2) | 8.670 | 9.059 | 9.585 | 113.64 | 107.36 | 92.89 | -430.489 eV | 1.37% | Download CIF |
| MACE-OFF Best | P-1 (2) | 8.505 | 9.461 | 9.801 | 113.97 | 106.20 | 92.28 | -76417.673 kJ/mol | 0.32% | Download CIF |
| UMA | P-1 (2) | 8.636 | 9.478 | 9.843 | 113.23 | 105.97 | 92.27 | -429.332 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.742 | 8.956 | 9.660 | 113.43 | 107.93 | 93.37 | -430.495 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.462 | 9.504 | 9.928 | 114.50 | 106.91 | 92.04 | -76417.677 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.619 | 9.281 | 10.233 | 112.31 | 106.97 | 91.56 | -429.268 eV | 1.32% | 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.