Alternatives and similar repositories for python_in_chemistry:

Users that are interested in python_in_chemistry are comparing it to the libraries listed below

• geem-lab / pnictogen
  ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages
  ☆17Updated 5 years ago
• OpenChemistry / avogenerators
  Python input file generators for Avogadro 2
  ☆13Updated 3 months ago
• mehradans92 / shadyquant
  Shaded 😎 quantile plots
  ☆12Updated 3 years ago
• SimonEnsemble / data_science_course
  CHE 599 at Oregon State University
  ☆21Updated 4 years ago
• pythoninchemistry / intro_python_chemists
  An open-source, online textbook introducing Python programming to chemistry students
  ☆26Updated 4 years ago
• osscar-org / jupyterlab-mol-visualizer
  A JupyterLab launcher extension to view the molecular orbitals.
  ☆17Updated 7 months ago
• chemreps / chemreps
  Implementation of various machine learning representations for molecules
  ☆24Updated 3 years ago
• materials-data-facility / llm-hackathon
  ☆9Updated last year
• lmmentel / chemtools
  Python tools for quantum chemical calculations
  ☆17Updated last year
• jkitchin / dft-course
  Course repository for 06-640 - Molecular simulation
  ☆25Updated 12 years ago
• ekwan / cctk
  Python-based library for working with computational chemistry files
  ☆18Updated last month
• mpds-io / mpds-api
  Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…
  ☆27Updated 3 months ago
• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆15Updated 2 years ago
• neo-chem / awesome-chemical-data
  Curated list of known efforts in collecting and/or curating of chemical/materials data
  ☆21Updated 4 years ago
• vikram-sundar / ML4MolEng_Spring2022
  Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2022).
  ☆10Updated 3 years ago
• anooplab / pyar
  Python program for aggregation and reaction
  ☆21Updated 7 months ago
• jaapkroe / polypy
  polygon (ring network) discovery from XYZ files
  ☆10Updated 8 years ago
• chemreac / chemreac
  Library for chemical kinetics in homogeneous or isotropically symmetric inhomogenous systems.
  ☆14Updated 2 years ago
• raghurama123 / Comp_PhysChem_Basic
  A mini-course offered to Undergrad chemistry students
  ☆21Updated 3 years ago
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆26Updated last year
• glotzerlab / freud-examples
  Examples for the freud library.
  ☆14Updated last month
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• andersx / auto-ts
  Template-directed automatic generation of transition state structures.
  ☆10Updated 8 years ago
• SGenheden / Seminario
  Tool to compute bond and angle force field parameters with the Seminario method
  ☆13Updated 7 years ago
• DPotoyan / Statmech4ChemBio
  Statistical Mechanics for Chemistry and Biology
  ☆12Updated this week
• Edinburgh-Chemistry-Teaching / Data-driven-chemistry
  ☆27Updated last year
• BingqingCheng / Mapping-the-space-of-materials-and-molecules
  ☆10Updated 4 years ago
• timvdm / Avogadro-Packmol-Extension
  An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.
  ☆11Updated 15 years ago
• arm61 / pylj
  Teaching Utility for Classical Atomistic Simulation.
  ☆30Updated 9 months ago
• subblue / applying-maths-book
  Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard
  ☆14Updated 2 weeks ago