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) | 6.461 | 11.012 | 17.978 | 90.00 | 90.73 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 6.433 | 10.226 | 17.448 | 90.00 | 90.99 | 90.00 | -899.523 eV | 1.78% | Download CIF |
| MACE-OFF | C2/c (15) | 6.322 | 10.512 | 17.141 | 90.00 | 90.62 | 90.00 | -95805.404 kJ/mol | 1.90% | Download CIF |
| UMA Best | C2/c (15) | 6.463 | 10.874 | 17.785 | 90.00 | 90.74 | 90.00 | -893.524 eV | 0.39% | Download CIF |
| GAFF+MACE | C2/c (15) | 6.417 | 10.256 | 17.454 | 90.00 | 90.72 | 90.00 | -449.757 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 6.384 | 10.442 | 17.173 | 90.00 | 90.12 | 90.00 | -47902.699 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | C2/c (15) | 6.542 | 10.809 | 17.721 | 90.00 | 90.07 | 90.00 | -446.759 eV | 0.81% | 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.