gmolpeceres

gmolpeceres's Stars

• molmod/psiflow

  scalable molecular simulation

  Language:Python1158

• crest-lab/crest

  CREST - A program for the automated exploration of low-energy molecular chemical space.

  Language:Fortran19442

• zadorlab/KinBot

  Automated reaction pathway search for gas-phase molecules

  Language:Python4515

• zadorlab/PESViewer

  Depiction of Potential Energy Surfaces

  Language:Python9

• cathedralpkg/Pilgrim

  A thermal rate constant calculator and kinetics Monte Carlo Simulator

  Language:Python132

• charnley/rmsd

  Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

  Language:Python491114

• Auto-Mech/MESS

  Master Equation system solver for determining (P,T)-dependent phenomenological rate constants

  Language:C++1812

• bmcguir2/astromol

  Language:Python175

• zadorlab/sella

  A Python software package for saddle point optimization and minimization of atomic systems.

  Language:Python6419

• haneug/r2scanx-D4

  61