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) | 22.083 | 7.095 | 20.918 | 90.00 | 119.36 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.747 | 7.133 | 20.099 | 90.00 | 120.11 | 90.00 | -1855.074 eV | 1.06% | Download CIF |
| MACE-OFF | C2/c (15) | 21.460 | 7.084 | 20.316 | 90.00 | 119.00 | 90.00 | -220332.175 kJ/mol | 1.01% | Download CIF |
| UMA Best | C2/c (15) | 21.982 | 7.089 | 20.818 | 90.00 | 118.96 | 90.00 | -1848.492 eV | 0.21% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.205 | 6.758 | 20.284 | 90.00 | 119.03 | 90.00 | -1855.230 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.490 | 6.410 | 20.328 | 90.00 | 119.14 | 90.00 | -220332.389 kJ/mol | 2.41% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.775 | 6.676 | 20.594 | 90.00 | 119.31 | 90.00 | -1848.131 eV | 1.77% | 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.