449 Open source projects that are alternatives of or similar to Fermi.jl

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

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

eXternal OPTimizer

contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method

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

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.

Open source stochastic quantum chemistry

Proton Exchange Membrane (PEM) Fuel Cell Dataset

NWChem: Open Source High-Performance Computational Chemistry

A python package for Abel and inverse Abel transforms

GUI for OPEM library

Sparse Gaussian Process Potentials

extract and tweak data from electrochemical tests of cells

Software to look for interrelationships between constants and find formulas for number sequences

Python package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids. This is a mirror of https://gitlab.com/ales.genova/pbcpy

A C++ library for efficient tensor network calculations

The chemistry library you were waiting for

Atomic - Periodic Table

A curated list of Python packages related to chemistry

Sup bois, here's my work

Teaching Utility for Classical Atomistic Simulation.

Graph-based molecule modeling toolkit for cheminformatics

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

OPEM (Open Source PEM Fuel Cell Simulation Tool)

MultiResolution Chemistry

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

Monte Carlo and Molecular Dynamics Simulation Package

Quantum chemistry program executor and IO standardizer (QCSchema).

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

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

Orthogonal polynomials in all shapes and sizes.

Notebook-integrated tools for molecular simulation and visualization

build and animate objects according to verlet physics. pure golang library

Deep Tensor Neural Network

Interact your app's interface elements with different effects!

Gauge-including magnetically induced currents.

A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.

Tight-binding parameter fitting package (TBFIT) for Slater-Koster method

Learn the basics of chemistry doing the tests and using the periodic table

Air to air combat game, created in Python 3 using HARFANG 3D.

Function plotter

Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.

Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT

Hooke's law hook

Structured framework for learning mechanical systems in PyTorch

A Full-Stack Robotics Development Environment

The Piranha computer algebra system.

Chemical Structure Builder with Swift & iOS ⚛️🧪

Lightweight physic engine designed for massive and fast simulations

3D Game engine with an editor(Qt) using OpenGL

A PyTorch implementation of the SciNet Paper

stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)

PyQt application for creating mass interaction models and compiling them into Faust dsp code, or ~gen objects (for Max/MSP)

Molecular dynamics simulation software

🎉 Simple restricted Hartree-Fock code in Python

XDrawChem is a two-dimensional molecule drawing program.

Variational Quantum Eigensolver with Fewer Qubits

A curated list of Cheminformatics libraries and software.

Repository of code notebooks for tutorials at IEEE Quantum Week (QCE20) https://qce.quantum.ieee.org/tutorials/

⚗ A package useful for chemistry written in Python