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) | 9.864 | 13.424 | 18.059 | 81.36 | 89.50 | 79.46 | - | - | Download CIF |
| MACE | P-1 (2) | 9.681 | 13.200 | 17.745 | 81.04 | 89.34 | 79.77 | -1503.279 eV | 0.95% | Download CIF |
| MACE-OFF | P-1 (2) | 9.634 | 12.962 | 17.701 | 98.79 | 90.41 | 99.76 | -166401.772 kJ/mol | 4.87% | Download CIF |
| UMA Best | P-1 (2) | 9.792 | 13.281 | 18.054 | 81.21 | 89.87 | 79.71 | -1495.763 eV | 0.37% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.374 | 13.274 | 18.029 | 79.07 | 89.32 | 79.33 | -1503.266 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.484 | 13.189 | 17.643 | 97.64 | 91.18 | 100.42 | -166401.717 kJ/mol | 4.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.548 | 13.568 | 17.963 | 98.23 | 90.45 | 101.38 | -1495.589 eV | 4.48% | 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.