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build-instructions

Contains build scripts and instructions for software on a variety of UK HPC resources

burai

BURAI, a GUI system of Quantum ESPRESSO

burkardt-fortran-90

Classification of John Burkardt's many Fortran 90 codes

busybox-w32

WIN32 native port of BusyBox.

bzmeshbandsdos

Band Structure and Density of States computation of the Brillouin Zone.

cabanamd

Molecular dynamics proxy application based on Cabana

carbon-lang

Carbon Language's main repository: documents, design, implementation, and related tools. (NOTE: Carbon Language is experimental; see README)

carriercapture.jl

Package to compute trap-assisted electron and hole capture in semiconducting compounds

castep-parse

Input file writers and output file readers for the density functional theory code CASTEP.

castep-sumo-tutorial

castep2boltz

An interface between CASTEP and BoltzTraP

castep_vca_scripts

Scripts for interacting with CASTEP input and output files for simulations that model solid solutions using the virtual crystal approximation (VCA).

castepy

Python routines to generate CASTEP input files and process output.

causalml

Uplift modeling and causal inference with machine learning algorithms

cclib

Parsers and algorithms for computational chemistry logfiles

cdk

The Chemistry Development Kit

chainer

A flexible framework of neural networks for deep learning

champ

Cornell-Holland Ab-initio Materials Package

cheatsheets

Community-sourced cheatsheets

chemhover

In progress

chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

cheminformatics

All the handy little scripts for cheminformatics related projects

chemprop

Message Passing Neural Networks for Molecule Property Prediction

chemprop-ir

chemtools

Python tools for quantum chemical calculations

chemtools-1

A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.

cirq

A python framework for creating, editing, and invoking Noisy Intermediate Scale Quantum (NISQ) circuits.

cmlkit

tools for machine learning in condensed matter physics and quantum chemistry

cnt-gaff

Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amber (GAFF) parameters to them.

cntk

Microsoft Cognitive Toolkit (CNTK), an open source deep-learning toolkit