326 Open source projects that are alternatives of or similar to Nwchem

QUICK: A GPU-enabled ab intio quantum chemistry software package

Open source stochastic quantum chemistry

Periodic table, physical constants, and molecule parsing for quantum chemistry.

An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.

Notebook-integrated tools for molecular simulation and visualization

A curated list of Python packages related to chemistry

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

eXternal OPTimizer

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

Fermi quantum chemistry program

A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.

Quantum chemistry program executor and IO standardizer (QCSchema).

A Javascript cheminformatics toolkit.

A framework for GPU based high-performance medical image processing and visualization

Automatically extract chemical information from scientific documents

Fundamentals of Spark with Python (using PySpark), code examples

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Introductions to key concepts in quantum machine learning, as well as tutorials and implementations from cutting-edge QML research.

Universal cheminformatics libraries, utilities and database search tools

Repo of resources to help learn about quantum computing.

Next generation FEniCS problem solving environment

Fast inference engine for OpenNMT models

Plasma Programming Language

A High-performance Timing Analysis Tool for VLSI Systems

Ribbon diagrams of proteins in #golang.

Netgen/NGSolve is a high performance multiphysics finite element software. It is widely used to analyze models from solid mechanics, fluid dynamics and electromagnetics. Due to its flexible Python interface new physical equations and solution algorithms can be implemented easily.

LLVM backend for Accelerate

A Clojure dataframe library that runs on Spark

Manipulating VASP files with Python.

Embedded Multicore Building Blocks (EMB²): Library for parallel programming of embedded systems. Star us on GitHub? +1

Computing with Python functions.

A parallel application binary interface for Fortran 2018 compilers.

Distributed Keras Engine, Make Keras faster with only one line of code.

Python Multi-Process Execution Pool: concurrent asynchronous execution pool with custom resource constraints (memory, timeouts, affinity, CPU cores and caching), load balancing and profiling capabilities of the external apps on NUMA architecture

Semiempirical Extended Tight-Binding Program Package

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

Deep learning quantum Monte Carlo for electrons in real space

Web-based 3D molecule editor and visualizer with molecular mechanics calculators.

Python version of the amazing Reaction Mechanism Generator (RMG).

A Python platform to perform parallel computations of optimisation tasks (global and local) via the asynchronous generalized island model.

Python wrapper for the PubChem PUG REST API.

DASH, the C++ Template Library for Distributed Data Structures with Support for Hierarchical Locality for HPC and Data-Driven Science

Distributed and Parallel Computing Framework with / for Python

An application based on Python and designed as a solution for geology related daily work.

Must read research papers and links to tools and datasets that are related to using machine learning for compilers and systems optimisation

⚛⚗ A desktop App which displays the periodic table

Tools for computation on batch systems

SUNDIALS is a SUite of Nonlinear and DIfferential/ALgebraic equation Solvers. This is a mirror of current releases, and development will move here eventually. Pull requests are welcome for bug fixes and minor changes.

A message-passing distributed computing framework for node.js

A package which efficiently applies any function to a pandas dataframe or series in the fastest available manner

parallel finite element unstructured meshes

Bigmachine is a library for self-managing serverless computing in Go

Curated list of known efforts in materials informatics

Accurate Neural Network Potential on PyTorch

Parsers and algorithms for computational chemistry logfiles

Official Python client for accessing ChEMBL API.

A fast work-stealing queue template in C++

A High-performance Cluster Computing Engine

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

oneAPI Math Kernel Library (oneMKL) Interfaces