Projects in Awesome Lists tagged with dft

https://github.com/kfrlib/kfr

Fast, modern C++ DSP framework, FFT, Sample Rate Conversion, FIR/IIR/Biquad Filters (SSE, AVX, AVX-512, ARM NEON)

audio audio-processing avx avx512 clang cplusplus cplusplus-14 cplusplus-17 cpp14 cpp17 cxx dft digital-signal-processing discrete-fourier-transform dsp fast-fourier-transform fft header-only simd

Last synced: 14 May 2025

https://github.com/zh217/torch-dct

DCT (discrete cosine transform) functions for pytorch

dct dft fct fft pytorch torch

Last synced: 07 Apr 2025

https://github.com/pyiron/pyiron

pyiron - an integrated development environment (IDE) for computational materials science.

ab-initio ase development-environment dft hdf5 ide lammps molecular-dynamics pyiron python simulation vasp

Last synced: 11 Mar 2026

https://github.com/usnistgov/jarvis

JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/watch?v=2-XHeC8gbeY

ai atomistic-simulations dft lammps materials-informatics md mgi pytorch quantum-computing scikit-learn tensorflow vasp

Last synced: 14 May 2025

https://github.com/quantum-accelerators/quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

chemistry computational-materials-science database dft high-throughput hpc python quantum-chemistry quantum-mechanics workflow

Last synced: 09 Jun 2026

https://github.com/mzjb/DeepH-pack

Deep neural networks for density functional theory Hamiltonian.

ab-initio-simulations deeph density-functional-theory dft equivariant-network first-principles-calculations hamiltonian julia physics pytorch

Last synced: 04 May 2025

https://github.com/zerothi/sisl

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

bigdft condensed-matter density-functional-theory dft geometry graphene gulp negf physics siesta solid-state solid-state-physics tbtrans tight-binding transiesta vasp wannier90

Last synced: 15 May 2025

https://github.com/materialsproject/atomate2

atomate2 is a library of computational materials science workflows

automation dft high-throughput materials-science vasp

Last synced: 02 Apr 2026

https://github.com/Quantum-Accelerators/quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

chemistry computational-materials-science database dft high-throughput hpc python quantum-chemistry quantum-mechanics workflow

Last synced: 07 May 2025

https://github.com/eipgen/neural-network-models-for-chemistry

A collection of Nerual Network Models for chemistry

charge chemistry computational-chemistry deep-learning dft machine-learning-density-functional-theory machine-learning-molecular-force-field models neural-networks qm-mm semiempirical-methods

Last synced: 27 Jan 2026

https://github.com/deepmodeling/abacus-develop

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

ab-initio density-functional-theory dft electronic-structure

Last synced: 03 Jan 2026

https://github.com/AUCOHL/Fault

A complete open-source design-for-testing (DFT) Solution

atpg dft eda fault-simulation jtag scan-chains stuck-at testing verilog verilog-hdl vlsi-cad

Last synced: 22 Apr 2025

https://github.com/pranabdas/espresso

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

density-functional-theory dft first-principles-calculations high-performance-computing hpc materials-modelling quantum-espresso tutorial wannier

Last synced: 07 May 2025

https://github.com/grimme-lab/g-xtb

Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).

dft sqm

Last synced: 16 Feb 2026

https://github.com/deepmodeling/deeptb

DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.

dft hamiltonian machine-learning slater-koster tight-binding

Last synced: 24 Oct 2025

https://github.com/peterhinch/micropython-fourier

Fast Fourier transform in MicroPython's inline ARM assembler.

assembler dft embedded micropython

Last synced: 10 Jun 2025

https://github.com/mala-project/mala

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

density-functional-theory dft electronic-structure machine-learning neural-network

Last synced: 14 Dec 2025

https://github.com/Eipgen/Neural-Network-Models-for-Chemistry

A collection of Nerual Network Models for chemistry

charge chemistry computational-chemistry deep-learning dft machine-learning-density-functional-theory machine-learning-molecular-force-field models neural-networks qm-mm semiempirical-methods

Last synced: 23 Aug 2025

https://github.com/ChristoferNal/multi-nilm

Multi-NILM: Multi Label Non Intrusive Load Monitoring

1d-sax blind-source-separation boss dft energy-disaggregation multi-label multi-label-nilm multi-nilm nilm non-intrusive-load-monitoring paa sax sfa signal2vec time-series time-series-embedding time-series-representations weasel

Last synced: 07 Apr 2025

https://github.com/cndaqiang/DFT-EXERCISES

DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论，电子的交换关联使用广义梯度近似(GGA)下的 PBE 形式的交换关联泛函描述，使用投影缀加波赝势(PAW)描述电子与核的相互作用，计算程序为 Vienna Ab initio Simulation Package(VASP) [2-6]。

density-functional-theory-exercises dft vasp

Last synced: 09 Jul 2025

https://github.com/ifilot/dftcxx

C++ based DFT program for educational purposes

dft electron-density quantum-chemistry

Last synced: 15 Feb 2026

https://github.com/aiidateam/aiida-common-workflows

A repository for the implementation of common workflow interfaces across materials-science codes and plugins

aiida common-workflows dft

Last synced: 04 Apr 2025

https://github.com/patonlab/dbstep

DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format

cclib dft molecular-features steric-parameters sterimol-parameters

Last synced: 06 Apr 2025

https://github.com/DMFTwDFT-project/DMFTwDFT

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages

dft dmft many-body-physics materials-science

Last synced: 30 Mar 2025

https://github.com/QChASM/AaronTools.py

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

catalysis compchem computational-chemistry density-functional-theory dft dft-calculations gaussian ir-spectra orca-quantum-chemistry psi4 python quantum-chemistry quantum-chemistry-automation quasi-harmonic-approximation rrho steric-parameters sterimol-parameters thermochemistry vibrational-entropies

Last synced: 09 Jul 2025

https://github.com/abinit/pseudo_dojo

Python framework for generating and validating pseudo potentials

ab-initio dft oncvpsp paw pseudopotentials

Last synced: 16 Dec 2025

https://github.com/santoshkumarradha/pysktb

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

ase atomic-simulation-environment band-structure computational-physics condensed dft electronic-structure electronic-structure-calculations hamiltonian physics pymatgen python quantum slater-koster tight-binding topological-insulator topological-insulators topology

Last synced: 15 Apr 2025

https://github.com/nam20485/odbdesign

A free open source cross-platform C++ library for parsing ODB++ Design archives, accessing their data, and building net list product models. Exposed via a REST API packaged inside of a Docker image.

cad cplusplus cplusplus-17 dfm dft docker ecad eda kubernetes odb odbplusplus parsers pcb pcb-design pcb-layout pcb-manufacturing rest rest-api smt

Last synced: 18 Apr 2026

https://github.com/pyiron/pyiron_atomistics

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

dft gaussian lammps pyiron python vasp

Last synced: 21 Oct 2025

https://github.com/llnl/qball

Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.

c-plus-plus cpp dft molecular-dynamics mpi qbox simulation tddft

Last synced: 01 Aug 2025

https://github.com/xigh/spectrogram

Taking an audio signal (wav) and converting it into a spectrogram. Written in Go programming language.

dft fft golang hamming-window image png pre-emphasis spectrogram wav

Last synced: 25 Apr 2025

https://github.com/garrettj403/czt

Chirp Z-Transform

czt dft dsp fourier-transform frequency-domain signal-processing z-transform

Last synced: 06 Apr 2025

https://github.com/aimukhin/minfft

A small and fast Discrete Fourier Transform library

c cooley-tukey cosine dct dft dst fft fortran multi-dimensional sine

Last synced: 14 May 2025

https://github.com/molgw/molgw

Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters

bethe-salpeter dft fortran greens-functions hartree-fock molecule mpi quantum-mechanics scalapack tddft

Last synced: 09 Apr 2025

https://github.com/graphcore-research/pyscf-ipu

PySCF on IPU

dft gnn graphcore ipu jax

Last synced: 17 Jan 2026

https://github.com/wavefunction91/GauXC

GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous architectures.

dft gpu integrator

Last synced: 09 Jul 2025

https://github.com/deepmodeling/DeePTB

DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.

dft hamiltonian machine-learning slater-koster tight-binding

Last synced: 24 Mar 2025

https://github.com/jurihock/qdft

Constant-Q Sliding DFT in C++, Rust and Python

algorithms audio audio-processing constant-q constant-q-transform cpp cqt dft digital-signal-processing dsp fft library python qdft rust sdft signal-processing sliding-dft variable-q vqt

Last synced: 17 Mar 2025

https://github.com/ifilot/pypwdft

Python-based plane wave density functional theory code for educational purposes

density-functional-theory dft electronic-structure planewave-basis

Last synced: 15 Feb 2026

https://github.com/usnistgov/chipsff

Evaluation of universal machine learning force-fields https://arxiv.org/abs/2412.10516

ai chips dft machine-learning-force-field materials-science ml mlff semiconductors

Last synced: 05 Apr 2025

https://github.com/macrocosm-os/mainframe

Generalized Scientific Compute on BIttensor

bittensor crypto decentralized dft molecular-dynamics

Last synced: 17 Jan 2026

https://github.com/aromanro/dftatom

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

atom computational-physics density-functional-theory dft gauss-seidel gauss-seidel-relaxation multigrid non-uniform-grid numerov orbital physics poisson quantum relaxation shooting-method wxwidgets wxwidgets-applications

Last synced: 18 Mar 2025

https://github.com/llnl/inq

This is a mirror. Please check our main website on gitlab.

dft exchange-correlation-functionals gpu-parallelization hpc inq llnl math-physics

Last synced: 29 Apr 2025

https://github.com/wavefunction91/gauxc

GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous architectures.

dft gpu integrator

Last synced: 10 Apr 2025

https://github.com/jurihock/sdft

Single file forward and inverse Sliding DFT in C, C++ and Python

algorithms audio c99 cpp cpp11 dft digital-signal-processing discrete-fourier-transform dsp fft fourier fourier-transform math python qdft sdft signal-processing sliding-dft spectral-analysis spectral-synthesis

Last synced: 10 Apr 2025

https://github.com/costrouc/dftfit

Interatomic potential creating using DFT training data.

dft global-optimization lammps md quantum-espresso vasp

Last synced: 02 Aug 2025

https://github.com/sblisesivdin/gpaw-tools

gpaw-tools is a powerful and user-friendly UI/GUI tool for conducting Density Functional Theory (DFT) and molecular dynamics (MD) calculations

dft gpaw gui lcao paw scripts-collection

Last synced: 22 Jun 2025

https://github.com/dceresoli/ce-tddft

Real-time TDDFT for Quantum-Espresso

dft fortran quantum-dynamics quantum-espresso quantum-mechanics tddft

Last synced: 14 Apr 2026

https://github.com/northword/wiki

《能源环境材料计算模拟方法》学习笔记，包括linux基础命令、pbs作业管理系统、vasp、materials studio等。

calculations computation-simulation density-functional-theory dft dft-calculations linux materials-studio pbs simulation vasp vaspkit

Last synced: 09 Oct 2025

https://github.com/jonathanschilling/fftw_tutorial

A tutorial for the Fastest Fourier Transform in the West

dft fftw

Last synced: 06 Mar 2026

https://github.com/aromanro/dftquantumdot

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

3d computational-physics conjugate-gradient conjugate-gradient-descent density-functional-theory dft eigen fft gradient-descent mfc minimum orbital physics poisson preconditioning quantum quantum-dot quantum-mechanics spectral-methods vtk-applications

Last synced: 16 Mar 2025

https://github.com/radi0sus/orca_uv

Plots absorption spectra from from ORCA output files

computational-chemistry convolution dft gaussian jupyter jupyter-notebook matplotlib orca orca-quantum-chemistry plot python python3 quantum-chemistry spectra spectrum stick-spectrum td-dft uv-vis uvvis

Last synced: 04 Oct 2025

https://github.com/radi0sus/orca_ir

Plots IR spectra from from ORCA output files

computational-chemistry convolution dft gaussian interactive ir ir-spectra jupyter jupyter-notebook matplotlib orca orca-quantum-chemistry plot python python3 quantum-chemistry spectra spectrum stick-spectra

Last synced: 21 Jul 2025

https://github.com/judftteam/fleur

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

ab-initio all-electron computational-materials-science computational-physics condensed-matter-physics density-functional-theory dft electronic-structure forschungszentrum-juelich full-potential hpc judft kohn-sham lapw magnetism materials-science plane-wave quantum-materials scientific-computing spintronics

Last synced: 26 Jan 2026

https://github.com/celrm/rader-bluestein

FFT methods: Rader and Bluestein. Implemented in Python.

bluestein bluestein-fft dft fft fft-algorithm python rader rader-fft

Last synced: 24 Aug 2025

https://github.com/lzhbrian/fast-fourier-transform

A C++ Implementation of Fast Fourier Transform (Project of Digital Signal Processing course)

c-plus-plus dft fft

Last synced: 11 Apr 2025

https://github.com/superstar54/xespresso

Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).

ase dft dos neb quantum-espresso

Last synced: 08 Jan 2026

https://github.com/asaboor-gh/pivotpy

Python Processing Tool for Vasp Ipnut/Output

bandstructure dft dos interpolate matplotlib plotly powershell python spin-polarized vasprun

Last synced: 30 Oct 2025

https://github.com/lamm-mit/moleculediffusiontransformer

Molecular generation using diffusion models and autoregressive transformer models

ai chemistry data design dft generative modeling molecular-design quantum-mechanics

Last synced: 13 Apr 2025

https://github.com/atomgptlab/jarvis

JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ

ai atomistic-simulations dft md

Last synced: 02 Apr 2026

https://github.com/pranabdas/openmx

Density Functional Theory calculation using OpenMX.

beginner density-functional-theory dft high-performance-computing hpc openmx tutorial

Last synced: 26 Aug 2025

https://github.com/laszlokorte/svelte-rust-fft

Discrete Fourier Transform in Svelte+ThreeJS+Rust+WASM

dft fft frft signal-processing svelte threejs

Last synced: 18 Oct 2025

https://github.com/ireaml/compchem_toolkit

Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.

ab-initio ase computational-chemistry dft materials-informatics pymatgen python3 vasp

Last synced: 05 Jan 2026

https://github.com/asif-iqbal-bhatti/madelung-potential

calculate madelung potential from VASP CONTCAR file

dft madelung-constant madelung-potential potential vasp vasp-calculations

Last synced: 08 Apr 2026

https://github.com/techpro-studio/nntoolkitcore

Cross-platform mobile Neural network C library for training and inference on the device. CPU only. It fits for time-series data.

accelerate android audio-processing batchnorm conv1d dense dft gru ios lstm macos neural-network nn-filters rnn spectrogram watchos

Last synced: 16 Feb 2026

https://github.com/bastonero/aiida-vibroscopy

Automated all-functionals infrared and Raman spectra, and phonons.

dft dielectric infrared-spectra phonon raman-spectra vibrational-spectroscopy

Last synced: 27 Feb 2026

https://github.com/ezpzbz/aiida-orca

AiiDA Plugin for ORCA

abinitio-simulations computational-chemistry dft orca-quantum-chemistry

Last synced: 24 Feb 2026

https://github.com/radi0sus/orca_orb

Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.

computational-chemistry dft loewdin orbitals orca orca-quantum-chemistry output population python python3 quantum-chemistry

Last synced: 15 Oct 2025

https://github.com/piti-diablotin/agate

Open-source software to post-process Abinit (https://www.abinit.org) data and more ! See qAgate (https://github.com/piti-diablotin/qAgate) for more advanced Graphical User Interface

abinit dft phonon simulations

Last synced: 04 Oct 2025

https://github.com/jenskrumsieck/orca-input-file

Visual Studio Code Extension for ORCA inp-files

chemistry dft orca orca-quantum-chemistry vscode vscode-extension vscode-language

Last synced: 27 Oct 2025

https://github.com/tilde-lab/quantum_esperanto

Very fast parser for the XML logs produced with the VASP, Vienna Ab initio Simulation Package

ab-initio dft material-design materials materials-informatics materials-science vasp xml-files

Last synced: 09 Sep 2025

https://github.com/radi0sus/xyzoverlay

Python 3 script for overlaying or superimposing two or more molecules. The overlayed / superimposed molecules can be displayed and the modified coordinates can be saved as xyz files. Coloring by atom or molecule is possible.

computational-chemistry coordinates coordination-chemistry dft inorganic-chemistry kabsch kabsch-algorithm molecule molecule-viewer molecule-visualization molecules overlay superposition xyz-files xyz-reader

Last synced: 19 Jul 2025

https://github.com/jenskrumsieck/orca-scripts

Some ORCA 5.0 scripts i use in my workflow

chemistry computing density-functional-theory dft orca orca-quantum-chemistry python

Last synced: 23 Jun 2025

https://github.com/piti-diablotin/qagate

Qt interface for agate: https://github.com/piti-diablotin/agate

abinit abinitio-simulations agate dft

Last synced: 07 Apr 2025

https://github.com/judftteam/aiida-jutools

Tools for simplifying daily work with the AiiDA workflow engine

aiida computational-materials-science computational-science data-science density-functional-theory dft forschungszentrum-juelich high-throughput judft materials-informatics materials-science pandas provenance toolkit utility workflow

Last synced: 26 Jan 2026

https://github.com/jurihock/spectrality

[WIP] Interactive GUI tool for analysing audio spectra based on Constant-Q Sliding DFT

analysis audio audio-processing avalonia cepstral-analysis cepstrum constant-q dft dotnet dsp oxyplot qdft signal-processing spectral-analysis spectrum spectrum-analyzer

Last synced: 23 Mar 2025

https://github.com/echeynet/asd

Converting acceleration to displacements records

acceleration dft displacement

Last synced: 03 Apr 2026

https://github.com/imperialcollegelondon/mse404-mm

Department of Materials @ Imperial College London course: Modelling Materials with Density Functional Theory

dft materials-modelling

Last synced: 12 Apr 2025

https://github.com/radi0sus/xyzalign

Align atomic coordinates in xyz files. Align one or more atoms to x-, y- and z-axes. Set origin to a selected atom or a centroid of selected atoms. Rotate atomic coordinates about arbitrary angles. Translate atomic coordinates.

3d-coordinate align computational-chemistry coordinates coordination-chemistry dft inorganic-chemistry molecule molecules orca orca-quantum-chemistry orientation rotate rotation rotation-matrix translate translation xyz xyz-files xyz-reader

Last synced: 15 Oct 2025

https://github.com/aiidateam/aiida-hubbard

Self-consistent onsite and intersite Hubbard parameters from first-principles

dfpt dft hubbard

Last synced: 13 Apr 2025

https://github.com/inspiaaa/2d-dft-visualisation

An interactive app that visualises how a 2D discrete Fourier Transform (DFT) works

2d dft discrete-fourier-transform fft image-processing matplotlib numpy python

Last synced: 19 Sep 2025

https://github.com/auggen21/image-proceessing-basics-matlab-python-2

Image Addition, Multiplication, Division, Subtraction, Fourier Transform, Inverse Fourier transform, convolution, correlation, horizontal, vertical and diagonal line detection, edge detection, sobel, canny, roberts, prewitt, Laplacian of Gaussian

convolution correlation dft diagonal-line-detection edge-detection fft2 fourier-transform iif2 image-addition image-division image-multplication image-processing image-subtraction inverse-fourier-transform linear-spatial-filters matlab python vertical-line-detector vertical-line-filters

Last synced: 15 Apr 2025

https://github.com/daedalus/math

misc scripts

archimedes calculus dft dx e fermat fft gcd mad math mean pascals-triangle roots ruffini sieve sqr stddev vectors z-score

Last synced: 14 Apr 2025

https://github.com/jmwoll/orcaunleashed

ORCAunleashed provides a minimalistic python interface to the ORCA quantum chemistry package. Thus, ORCA jobs are easily automated via the python programming language.

chemistry computational-chemistry dft quantum-chemistry

Last synced: 14 Jun 2025