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point-group-symmetry

Python code which will determine the symmetry representations of combinations of atomic orbitals on different sites arranged according to a given point group.

potfit

potfit force-matching code

programmingfonts

This is a collection of programming fonts,just share this with the programmers.Now there are 33 kinds of fantastic fonts!

prophet

PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches

pycalphad

CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.

pychemia

Python Materials Discovery Framework

pygmin

global optimization and energy landscape exploration

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

pymatgen-db

Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the creation of Materials Project-style databases for management of materials data.

pyplot-fortran

For generating plots from Fortran using Python's matplotlib.pyplot

pyqchem

A Python module for scripting with Q-Chem

pyscf

Python module for quantum chemistry

python-equation-balancing

A small project for balancing chemical equations. Written in python.

pyvoro

2D and 3D Voronoi tessellations: a python entry point for the voro++ library

pyxtal

A code to generate crystal structure

qcrystaltile

QCrystalTile is an interactive tool which calculates and visualizes the Voronoi diagrams of crystallographic space groups.

quantum_scf

quip

libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org

raw

The missing link between spreadsheets and data visualization

rdkit

The official sources for the RDKit library

reactionminer

Tool to predict (bio)chemical reactions using graph mining.

refractiveindex.info-scripts

Python scripts for refractiveindex.info database

reinforcement-learning

Implementation of Reinforcement Learning Algorithms. Python, OpenAI Gym, Tensorflow. Exercises and Solutions to accompany Sutton's Book and David Silver's course.

rmg-database

The database of chemical parameters used with Reaction Mechanism Generator

rmg-website

A Django-powered website for Reaction Mechanism Generator (RMG)

rust

A safe, concurrent, practical language.

rxnpredict

Predicting reaction performance using machine learning

scfpy

Simple restricted Hartree-Fock code in Python

schnet

SchNet - a deep learning architecture for quantum chemistry

scifortran

A library of fortran modules and routines for scientific calculations (*in a way* just like scipy for python)