94 skills found · Page 4 of 4
imperialchem / Python Prog IntroImperial Chemistry department's introduction to programming using Python
cclib / Cclib.jlParsers and algorithms for computational chemistry logfiles (Julia bindings to the cclib Python package).
classmodel / ModelpyChemistry Land-surface Atmosphere Soil Slab model | Python version
afaulconbridge / PyAChemKitPython Artificial Chemistry Toolkit
hanicinecm / PygmolPython Global Model of plasma chemistry
RochaGerd / Chemistry With PythonIn this repository, we will learn programming for chemistry with Python
sabidhasan / NistPyPython module for interfacing with NIST Webbook (a chemistry resource)
mordy-python / ChemystChemistry Library for python
chemdrv / Python For PchemJupyter notebooks and related files for integrating Python into physical chemistry labs
MolSSI-Education / Python Data Science ChemistryNo description available
mtzgroup / ChemVoxThis is the python source code of ChemVox (https://www.amazon.com/dp/B08G1C97J5). ChemVox is a free, ready to use Alexa skill that interfaces Amazon Web Services (AWS) with the PubChem chemical database and the TeraChem Cloud framework for cloud based quantum chemistry. ChemVox can answer questions related to the electronic properties of small and medium sized molecules in a matter of seconds, offering universal easy access to quantum chemistry simulations.
awhite862 / CqcpySome useful python functionality for quantum chemistry applications
LT12 / LTPsiBasic Restricted-Hartree Fock Quantum Chemistry Package in Python
patrickmelix / Python4ChemistryToolsNo description available
dragonoverlord3000 / KaepleChemistry python package
Dfilono / TurtleMolA python package that aids in designing and generating complex atomic structures for use in computational chemistry.
sneha-sil / GraphpancakeA Python library for generating electronic structure theory-based molecular graphs, because computers haven't taken organic chemistry
jmwoll / ORCAunleashedORCAunleashed provides a minimalistic python interface to the ORCA quantum chemistry package. Thus, ORCA jobs are easily automated via the python programming language.
Gaurav-Kushwaha-1225 / Periodic TablePeriodic Table - This is a Python Project of a long-form periodic table approved by the International Union of Pure and Applied Chemistry (IUPAC).
mukherjee07 / ORCA Project Li Ion Battery Material DiscoveryThese are important tools written for working with ORCA (a computational chemistry open source package) in a super-computing environment. They include multiple job submission scripts (BASH), multiple job cancellation (BASH), job setup with different geometries (in python), data extraction (BASH), final optimized geometry extraction (BASH) and
