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) | 7.935 | 8.568 | 16.061 | 104.39 | 95.15 | 108.74 | - | - | Download CIF |
| MACE | P-1 (2) | 7.804 | 8.478 | 15.807 | 96.78 | 103.22 | 109.11 | -648.922 eV | 2.20% | Download CIF |
| MACE-OFF | P-1 (2) | 7.477 | 8.359 | 15.522 | 75.80 | 76.55 | 70.79 | -62689.410 kJ/mol | 9.81% | Download CIF |
| UMA Best | P-1 (2) | 7.933 | 8.578 | 16.079 | 104.52 | 95.08 | 108.74 | -647.310 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.575 | 8.493 | 15.929 | 98.13 | 101.74 | 106.87 | -648.831 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.352 | 8.400 | 15.664 | 96.71 | 103.01 | 106.29 | -62689.338 kJ/mol | 3.63% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.607 | 8.524 | 16.042 | 97.88 | 102.90 | 106.19 | -647.277 eV | 2.35% | 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.