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203 search results found

Deepmd Kit ⭐ 1,303

A deep learning package for many-body potential energy representation and molecular dynamics

Mdanalysis ⭐ 1,154

MDAnalysis is a Python library to analyze molecular dynamics simulations.

Awesome Python Chemistry ⭐ 971

A curated list of Python packages related to chemistry

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

3dmol.js ⭐ 720

WebGL accelerated JavaScript molecular graphics library

Semiempirical Extended Tight-Binding Program Package

A deep learning framework for molecular docking

NequIP is a code for building E(3)-equivariant interatomic potentials

Openchem ⭐ 450

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

NWChem: Open Source High-Performance Computational Chemistry

Awesome Pretrain On Molecules ⭐ 440

[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models

Avogadrolibs ⭐ 408

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

Dftk.jl ⭐ 382

Density-functional toolkit

Cookiecutter Cms ⭐ 356

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

Psi4numpy ⭐ 306

Combining Psi4 and Numpy for education and development.

Parsers and algorithms for computational chemistry logfiles

Powerful, efficient particle trajectory analysis in scientific Python.

Manipulating VASP files with Python.

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

Geodiff ⭐ 211

Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).

Best Of Atomistic Machine Learning ⭐ 203

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Xyz2mol ⭐ 195

Converts an xyz file to an RDKit mol object

WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis

Heavyweight plotting tools for ab initio calculations

Allegro ⭐ 169

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

Variational Autoencoder for Dimensionality Reduction of Time-Series

Chemfiles ⭐ 150

Library for reading and writing chemistry files

Scaffoldgraph ⭐ 148

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

Padelpy ⭐ 146

A Python wrapper for PaDEL-Descriptor software

Software Development ⭐ 145

A primer on software development best practices for computational chemistry

Qcengine ⭐ 141

Quantum chemistry program executor and IO standardizer (QCSchema).

CREST - A program for the automated exploration of low-energy molecular chemical space.

automated reaction profile generation

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Qcfractal ⭐ 135

A distributed compute and database platform for quantum chemistry.

Qcelemental ⭐ 126

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

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

LOOS: a lightweight object-oriented structure analysis library

Universal extensible molecular simulation engine

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

Quantum Mechanical Bespoke Force Field Derivation Toolkit

Catlearn ⭐ 82

A machine learning environment for atomic-scale modeling in surface science and catalysis.

Xtb Python ⭐ 81

Python API for the extended tight binding program package

🧬 An R package for visualizing molecular data in 3D

The Open Free Energy toolkit

Nixos Qchem ⭐ 69

Nix expressions for HPC/Quantum chemistry software packages

Python package to aid materials design and informatics

Molencoder ⭐ 68

Molecular AutoEncoder in PyTorch

Mdbenchmark ⭐ 67

Quickly generate, start and analyze benchmarks for molecular dynamics simulations.

Open source stochastic quantum chemistry

doped is a python package for setting up, parsing and analysing ab-initio defect calculations.

Biosimspace ⭐ 64

Code and resources for the EPSRC BioSimSpace project.

Shakenbreak ⭐ 63

Defect structure-searching employing chemically-guided bond distortions

Quantum Package : a programming environment for wave function methods

Quantum Chemistry Web Platform

Litmatter ⭐ 55

Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.

Electronvisualized ⭐ 53

Public Archive: Beautiful and Elegant Quantum Mechanics Visualization.

General purpose tools for high-throughput catalysis

Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)

Lobsterpy ⭐ 51

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

Kallisto ⭐ 50

Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.

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

Biosimspace ⭐ 48

An interoperable Python framework for biomolecular simulation.

Overreact ⭐ 45

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.

Tencirchem ⭐ 45

Quantum computational chemistry based on TensorCircuit

Quantumfoca.jl ⭐ 44

A repository for calculating Molecular Integrals, based on O-ohata method (1966) and Macmurchie-Davidson (1971)

Hartreefock ⭐ 41

A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals

Simple Dftd3 ⭐ 41

reimplementation of the DFT-D3 program

Slowquant ⭐ 39

Gaussium ⭐ 38

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

Interactive_data_editor ⭐ 38

A Software to interactively edit data in a graphical manner

Computational Chemistry Input Generator

Physics Aware Multiplex Gnn ⭐ 35

Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular systems"

Xtb_docs ⭐ 33

Aarontools.py ⭐ 33

Python tools for automating routine tasks encountered when running quantum chemistry computations.

Denoptim ⭐ 31

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

Pythoncompphys ⭐ 31

Some python workbooks with various topics from Computational Physics

Thermoparser ⭐ 31

A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.

Pycgtool ⭐ 30

Generate coarse-grained molecular dynamics models from atomistic trajectories.

Quantum_package ⭐ 30

Set of quantum chemistry programs and libraries

Quiqbox.jl ⭐ 30

Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.

Q6 Repository -- EVB, FEP and LIE simulator.

adcc: Seamlessly connect your program to ADC

A Python software package for saddle point optimization and minimization of atomic systems.

Quantum mechanic mass spectrometry calculation program

[WIP] A data structure used to describe molecules in computational chemistry, just like numpy in data science

⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.

mdciao: Analysis of Molecular Dynamics Simulations Using Residue Neighborhoods

Chemoton ⭐ 26

Neural Network Models For Chemistry ⭐ 26

A collection of Nerual Network Models for chemistry

Dft_pib_code ⭐ 26

Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)

Orbital transfer and automatic multi-reference calculation for quantum chemistry

Easyunfold ⭐ 26

Band structure unfolding made easy!

Dealing with slabs for first principles calculations of surfaces

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

Graphchem ⭐ 24

Graph-based machine learning for chemical property prediction

MultiResolution Chemistry

Architector ⭐ 24

The architector python package - for 3D organometallic complex design. C22085

Serenity ⭐ 24

The release-only repository of the subsystem focused quantum chemistry code Serenity

1-100 of 203 search results

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