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 | C2/c (15) | 20.155 | 18.135 | 8.820 | 90.00 | 105.41 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.986 | 18.060 | 8.392 | 90.00 | 101.40 | 90.00 | -2082.829 eV | 1.39% | Download CIF |
| MACE-OFF | C2/c (15) | 19.431 | 17.533 | 8.539 | 90.00 | 103.97 | 90.00 | -243926.409 kJ/mol | 1.82% | Download CIF |
| UMA Best | C2/c (15) | 19.847 | 18.005 | 8.753 | 90.00 | 104.01 | 90.00 | -2079.679 eV | 0.63% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.579 | 17.723 | 8.434 | 90.00 | 106.15 | 90.00 | -2082.353 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.694 | 17.340 | 8.579 | 90.00 | 107.76 | 90.00 | -243926.017 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.309 | 17.675 | 8.783 | 90.00 | 108.13 | 90.00 | -2079.504 eV | 0.87% | 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.