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) | 21.298 | 5.004 | 12.918 | 90.00 | 96.66 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.234 | 4.982 | 12.864 | 90.00 | 96.57 | 90.00 | -929.347 eV | 0.20% | Download CIF |
| MACE-OFF | C2/c (15) | 21.113 | 4.989 | 12.769 | 90.00 | 96.37 | 90.00 | -136230.946 kJ/mol | 0.41% | Download CIF |
| UMA Best | C2/c (15) | 21.184 | 5.005 | 12.898 | 90.00 | 97.10 | 90.00 | -926.231 eV | 0.16% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.396 | 4.925 | 12.822 | 90.00 | 96.69 | 90.00 | -929.358 eV | 0.47% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.206 | 5.364 | 12.041 | 90.00 | 90.34 | 90.00 | -136231.051 kJ/mol | 3.77% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.338 | 5.146 | 13.106 | 90.00 | 99.04 | 90.00 | -926.258 eV | 1.69% | 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.