150 Open source projects that are alternatives of or similar to Qmcpack

In silico chemical library engine for high-accuracy chemical property prediction

An R-focused pipeline toolkit for reproducibility and high-performance computing

BLAS-like Library Instantiation Software Framework

Curated list of open-source quantum software projects.

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

DaCe - Data Centric Parallel Programming

PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.

Tools for computation on batch systems

MADS: Model Analysis & Decision Support

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

High-performance Bayesian Data Analysis on the GPU in Clojure

EnsEMBL Hive - a system for creating and running pipelines on a distributed compute resource

CB-Geo High-Performance Material Point Method

A client interface to the QCArchive Project (read-only image of QCFractal)

Extreme-scale Discontinuous Galerkin Environment (EDGE)

Open-source software for volunteer computing and grid computing.

Kokkos C++ Performance Portability Programming EcoSystem: The Programming Model - Parallel Execution and Memory Abstraction

Advanced Simulation Library - hardware accelerated multiphysics simulation platform.

A General-purpose Parallel and Heterogeneous Task Programming System

A lightweight C++ RDMA library for InfiniBand networks.

A curated list of Python packages related to chemistry

Surrogate modeling and optimization for scientific machine learning (SciML)

The electronic structure package for quantum computers.

Function-oriented Make-like declarative workflows for R

RustyHermit - A Rust-based, lightweight unikernel

Open source stochastic quantum chemistry

Acceleration package for neural networks on multi-core CPUs

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

The Accelerator is a tool for fast and reproducible processing of large amounts of data.

NASOQ:Numerically Accurate Sparsity Oriented QP Solver

Side-channel toolkit in Julia

HPC Resource Allocation System

Repo of resources to help learn about quantum computing.

Fast Clojure Matrix Library

R package to send function calls as jobs on LSF, SGE, Slurm, PBS/Torque, or each via SSH

eXternal OPTimizer

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

A fast, ergonomic and portable tensor library in Nim with a deep learning focus for CPU, GPU and embedded devices via OpenMP, Cuda and OpenCL backends

Lightweight, general, scalable C++ library for finite element methods

A Clojure dataframe library that runs on Spark

Linear algebra in TypeScript.

CEED Library: Code for Efficient Extensible Discretizations

libhermit-rs: A Rust-based library operating system

Notebook-integrated tools for molecular simulation and visualization

A list of awesome compiler projects and papers for tensor computation and deep learning.

Quantum chemistry program executor and IO standardizer (QCSchema).

Implementation of SYCL for CPUs, AMD GPUs, NVIDIA GPUs

NEURON Simulator

SchNetPack - Deep Neural Networks for Atomistic Systems

OpenFermion plugin to interface with the electronic structure package Psi4.

A coupling library for partitioned multi-physics simulations, including, but not restricted to fluid-structure interaction and conjugate heat transfer simulations.

A parallel, extensible finite element code to simulate convection in both 2D and 3D models.

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Global Extensible Open Power Manager

Finite volume solver for incompressible multiphase flows with surface tension

A parallel application binary interface for Fortran 2018 compilers.

High-Performance Tensor Transpose library

A suite of benchmarks to test the sequential CPU and GPU performance of most popular high-performance libraries for Python.