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-internet-of-things-with-python-and-raspberry-pi

Internet of Things with Python and Raspberry Pi, published by Packt

15-minute-apps

15 minute (small) desktop apps built with PyQt

a_little_book_of_python_for_multivariate_analysis

A Little Book of Python for Multivariate Analysis

abinit

The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.

acdb

aimnet

Atoms In Molecules Neural Network Potential

aix360

Interpretability and explainability of data and machine learning models

allen-tildesley

Sample code from Allen & Tildesley's Computer Simulation of Liquids, 1st Ed. See https://github.com/Allen-Tildesley/examples for modernized and updated examples from the 2nd edition.

ani-tools

ani1_dataset

A data set of 20 million calculated off-equilibrium conformations for organic molecules

ani_ext

Python interface to new ANI models

apbs-pdb2pqr

APBS and PDB2PQR software

ase_ani

ANI-1 neural net potential with python interface (ASE)

ased3

Python-native(ish) implementation of Grimme's DFT-D3(BJ) correction for use in Atomic Simulation Environment (ASE)

atomman

Atomistic Manipulation Toolkit

auto3d_pkg

Auto3D generates low-energy conformers from SMILES/SDF

auto_martini

Automatic MARTINI parametrization of small organic molecules

autografs

Python library for generation of MOFs, COFs, Zeolites...

automaticweightedloss

Multi-task learning using uncertainty to weigh losses for scene geometry and semantics, Auxiliary Tasks in Multi-task Learning

autosurf-v1.3

AUTOSURF is a powerful software designed to robustly compute electronic energies and incorporate them into a global potential energy surface (PES). The code completely automates all of the steps and procedures that go into fitting various classes of PESs, being well-suited for treating systems with highly-anisotropic interactions.

avogadrolibs-cp2k

CP2K input generator for Avogadro 2

awesome-biomarkers

Curated List of Biomarkers, Blood Tests, and Blood Tracking

awesome-tensorflow

TensorFlow - A curated list of dedicated resources http://tensorflow.org

benchmarks

brukeropusreader

Python package for reading Bruker OPUS files.

btw-ff

A forcefield to describe the structures and properties of metal-organic frameworks

cclib

Parsers and algorithms for computational chemistry logfiles

cddlib

cheatsheets-ai

Essential Cheat Sheets for deep learning and machine learning researchers

chem-tools-tutorials

Computational chemistry software tutorials