Pysisyphus

Transition states and minimum-energy reaction paths on the GFN-xTB surface with pysisyphus: growing-string or nudged-elastic-band paths between two 3D endpoints, TS optimization, intrinsic reaction coordinates, and activation enthalpy, entropy, and imaginary frequency from xTB Hessians. Endpoints must list the same atoms in the same order. Up to 100 atoms.
Paste or upload structures, or load an example
Estimated minimum cost: $—

Examples

Structures

Paste or upload one 3D structure per box as an SDF record or mol block (V2000). Every structure must list the same atoms in the same order: the path is interpolated atom by atom.

Minimum on the reactant side.

or drop a file here

Minimum on the product side, same atoms in the same order as the reactant.

or drop a file here

Optional intermediate geometry the nudged elastic band interpolation passes through.

or drop a file here

Calculation options

Choose the search, Hamiltonian, and implicit solvent (ALPB). Structures are limited to 100 atoms. Barriers are GFN-xTB estimates.