quantum-chemistry-automation

There are 8 repositories under quantum-chemistry-automation topic.

  • QChASM/AaronTools.py

    Python tools for automating routine tasks encountered when running quantum chemistry computations.

    Language:Python454208

  • cyllab/ccinput

    Computational Chemistry Input Generator

    Language:Python42287
  • SEQCROW

    QChASM/SEQCROW

    Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.

    Language:Python222206

  • QChASM/Aaron

    AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.

    Language:Perl1542311

  • caprilesport/gedent

    Computational chemistry template-based input generator

    Language:Rust61270

  • lcmd-epfl/marc

    A tool to select a subset of most representative conformers from a large conformational ensemble.

    Language:Python5202

  • icredd-cheminfo/RePathDB

    Reaction Pathway Database

    Language:Python2301

  • QChASM/AaronJr

    A command line interface for generating flexible computational quantum chemistry workflows, submitting jobs to HPC queueing systems, monitoring job progress, automatically resolving errors, and collecting results.

    Language:Python0100