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89 search results found

NWChem: Open Source High-Performance Computational Chemistry

Dftk.jl ⭐ 382

Density-functional toolkit

Dftbplus ⭐ 294

DFTB+ general package for performing fast atomistic simulations

Best Of Atomistic Machine Learning ⭐ 203

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

The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.

Deeph Pack ⭐ 161

Deep neural networks for density functional theory Hamiltonian.

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

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

Nabladft ⭐ 117

nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset

Domain specific library for electronic structure calculations

Pwdft.jl ⭐ 104

Plane wave density functional theory using Julia programming language

Open-source library for analyzing the results produced by ABINIT

DFT-FE: Real-space DFT calculations using Finite Elements

FeOs - A Framework for Equations of State and Classical Density Functional Theory

Espresso ⭐ 77

Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.

Macrodensity ⭐ 75

Python package to analyse electron density & electrostatic potential grids

Abacus Develop ⭐ 72

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

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

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

Thermo_pw ⭐ 47

Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.

p4vasp, the VASP Visualization Tool

Pslibrary ⭐ 46

A library of ultrasoft and PAW pseudopotentials

GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization

Grad-DFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.

Vaspberry ⭐ 39

Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code

Exchange correlation functionals translated from libxc to jax

Pylada Light ⭐ 36

A physics computational framework for python and ipython

Lightaimd ⭐ 34

A lightweight ab initio molecular dynamics simulation program

Aarontools.py ⭐ 33

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

Dfttoolbox ⭐ 33

A toolbox for quickly build inputs and analyze results of DFT codes

Pythoncompphys ⭐ 31

Some python workbooks with various topics from Computational Physics

Qe Gipaw ⭐ 28

QE-GIPAW for Quantum-Espresso (official repository)

Surfinpy ⭐ 27

Thermodynamic Phase Diagram Generator

Dft_pib_code ⭐ 26

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

A software for automating materials science computations

Cube Toolz ⭐ 24

Python tool to manipulate Gaussian cube files

MultiResolution Chemistry

Autoforce ⭐ 23

Sparse Gaussian Process Potentials

Basic programs for generating Slater-Koster files for the DFTB-method

Libxc.jl ⭐ 22

Julia bindings to the libxc library for exchange-correlation functionals

Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format

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.

QuAcK: a software for emerging quantum electronic structure methods

This repository contains example codes for the book: Quantum ESPRESSO Course for Solid‑State Physics, Jenny Stanford Publishing, New York, 372 Pages (2022) by N. T. Hung, A. R. T. Nugraha and R. Saito.

Dftquantumdot ⭐ 19

Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK

A massively parallel library for computing the functions of sparse matrices.

Density Functional Theory in real space, for atoms, LDA and LSDA

Publicrelease_2020 ⭐ 17

FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital implementation of Perdew-Zunger SIC scheme is used in the software.

Masci Tools ⭐ 17

Post-processing toolkit for electronic structure calculations

Introduction to Quantum Mechanics for Chemists

Hfsolver ⭐ 16

Hartree Fock solver

An open-source library for reduced-density matrix-based analysis and computation

Extended DeepH (xDeepH) method for magnetic materials.

Oncvpseudopack ⭐ 15

Collection of ONCVPSP pseudopotentials for density-functional theory calculations

Pytopomat ⭐ 15

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

Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.

Atomistic Software ⭐ 14

Tracking citations of atomistic simulation engines

Aiida Kkr ⭐ 13

AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.

APDFT calculates quantumchemical results for many molecules at once.

Main repository for the CP-PAW code

Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.

Multiresolution Equivariant Graph Variational Autoencoder (MGVAE) https://arxiv.org/abs/2106.00967

Proteindf ⭐ 12

Canonical (Kohn-Sham) molecular orbital calculation software for large molecules such as protein

Ffr Electronicstructure.jl ⭐ 11

Electronic structure calculations using Julia

Bicrystal ⭐ 11

BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.

Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.

Abitutorials ⭐ 10

Abinit tutorials based on AbiPy

Matplotlib wrapper for WIEN2k post-processing

This repository mirrors the principal Gitlab repository of the Chebyshev Accelerated Subspace iteration Eigensolver. If you want to contribute as developer to this project please contact [email protected].

Two-Dimensional Finite Difference Hartree-Fock Program

Open source graphical interface to various DFT/Quantum chemistry codes

Dftfun_a_density_functional_theory_solver ⭐ 9

A matlab implementation of density functional theory, for demonstrative purpose

Profess Ad ⭐ 8

PyTorch-based auto-differentiable orbital-free density functional theory package

Multires Graph Transformer ⭐ 8

Multiresolution Graph Transformers and Wavelet Positional Encoding for Learning Long-Range and Hierarchical Structures

Integratorxx ⭐ 8

Reusable DFT Grids for the Masses

Aachen_introduction_dftk ⭐ 8

A short lecture introducing plane-wave DFT methods and DFTK

Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)

Pseudopotential Studio

JSON schemas and examples representing structural data, characteristic properties, modeling workflows and related data about materials standardizing the diverse landscape of information

Xatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum

Pseudopotentialio.jl ⭐ 6

Support for reading and using pseudopotentials in Julia

A library for 1-dimensional density functional theory (DFT) calculations and analysis.

Interfacing SIESTA to Lua scripts using the flook code

An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries

Aiida Jutools ⭐ 5

Tools for simplifying daily work with the AiiDA workflow engine

Openmx Hks ⭐ 5

A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files

Crystals.jl ⭐ 5

Atomic crystal structures for Julia

1-89 of 89 search results

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