Alternatives and similar repositories for Python-Notebooks-for-Physical-Chemistry

Users that are interested in Python-Notebooks-for-Physical-Chemistry are comparing it to the libraries listed below

• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆107Updated last week
• arm61 / pylj
  Teaching Utility for Classical Atomistic Simulation.
  ☆30Updated 11 months ago
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆95Updated last month
• CorySimon / pyIAST
  Ideal Adsorbed Solution Theory
  ☆56Updated 4 years ago
• velocirobbie / make-graphitics
  ☆44Updated 5 years ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆52Updated 7 years ago
• CSIprinceton / workshop-july-2020
  Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020
  ☆22Updated 5 years ago
• CMMRLab / LUNAR
  ☆41Updated last week
• lammpstutorials / lammpstutorials-article
  LAMMPS tutorials for both beginners and advanced users: the article
  ☆25Updated last week
• VlachosGroup / pMuTT
  Python Multiscale Thermochemistry Toolbox (pMuTT)
  ☆46Updated last month
• orlandoacevedo / DES
  Deep eutectic solvent force field parameters (OPLS-DES)
  ☆14Updated 2 years ago
• simongravelle / pyplot-perso
  Personal functions for making Pyplot Python figures
  ☆17Updated 9 months ago
• MaginnGroup / Cassandra
  Cassandra is a Monte Carlo package to conduct atomistic simulations.
  ☆46Updated last year
• omoultosEthTuDelft / OCTP
  On-the-fly calculation of Transport Properties
  ☆26Updated 2 years ago
• Allen-Tildesley / data
  Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…
  ☆15Updated 7 years ago
• dmorse / pscfpp
  Polymer Self-Consistent Field Theory (C++/CUDA version)
  ☆35Updated this week
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆82Updated 2 weeks ago
• Iourarum / GOPY
  ☆30Updated 2 years ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆70Updated last month
• henriasv / lammps-logfile
  Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.
  ☆63Updated 3 months ago
• akohlmey / topotools
  VMD plugin for manipulating topology information
  ☆37Updated last month
• iRASPA / RUPTURA
  ☆36Updated 6 months ago
• zadorlab / KinBot
  Automated reaction pathway search for gas-phase molecules
  ☆57Updated 2 months ago
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆27Updated 4 years ago
• MaginnGroup / PyLAT
  ☆108Updated 2 years ago
• elcorto / pwtools
  pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…
  ☆69Updated last month
• materialscloud-org / learn-fireside
  ☆20Updated 4 years ago
• pauliacomi / pyGAPS
  A framework for processing adsorption data and isotherm fitting
  ☆74Updated 4 months ago
• iRASPA / RASPA2
  Classical molecular simulation code
  ☆140Updated last year
• lmhale99 / atomman
  Atomistic Manipulation Toolkit
  ☆36Updated last week