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Search results for python dft
dft
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54 search results found
Torch Dct
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353
DCT (discrete cosine transform) functions for pytorch
Pyiron
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316
pyiron - an integrated development environment (IDE) for computational materials science.
Jarvis
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260
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94A
Deeph Pack
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161
Deep neural networks for density functional theory Hamiltonian.
Pyprocar
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160
A Python library for electronic structure pre/post-processing
Sisl
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159
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
Quacc
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137
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Nabladft
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117
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Atomate2
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112
atomate2 is a library of computational materials science workflows
Micropython Fourier
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71
Fast Fourier transform in MicroPython's inline ARM assembler.
Doped
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65
doped is a python package for setting up, parsing and analysing ab-initio defect calculations.
Shakenbreak
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63
Defect structure-searching employing chemically-guided bond distortions
Mala
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56
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
Tb2j
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56
a python package for computing magnetic interaction parameters
Aiida Common Workflows
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47
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
Pysktb
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38
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
Ash
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35
ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
Dbstep
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34
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
Aarontools.py
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33
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Pyiron_atomistics
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31
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
Inelastica
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29
Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT
Pynta
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29
Pynta - an automated workflow for reaction path exploration on metallic surfaces
Dft_pib_code
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26
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Easyunfold
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26
Band structure unfolding made easy!
Neuralxc
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24
Implementation of a machine learned density functional
Cube Toolz
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24
Python tool to manipulate Gaussian cube files
Ezreson
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21
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.
Pruned Dft S Fbmc_python
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17
Simulates pruned DFT spread FBMC and compares the performance to OFDM, SC-FDMA and conventional FBMC. The included classes (QAM, DoublySelectiveChannel, OFDM, FBMC) can be reused in other projects.
Old Audiosync
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17
First implementation of the audio synchronization feature for Vidify, now obsolete
Mof_screen
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16
High-throughput DFT of MOFs using ASE/VASP
Czt
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15
Chirp Z-Transform
Gpaw Tools
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15
gpaw-tools is a powerful and user-friendly UI/GUI tool for conducting Density Functional Theory (DFT) and molecular dynamics (MD) calculations
Xdeeph
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15
Extended DeepH (xDeepH) method for magnetic materials.
Qdft
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13
Constant-Q Sliding DFT in C++, Rust and Python
Aiida Fleur
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13
Package containing the AiiDA-FLEUR plugin(s) and some workflows for the FLEUR program (www.flapw.de) implementing DFT methods. This is a JuDFT effort see (www.judft.de).
Sdft
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11
Single file forward and inverse Sliding DFT in C, C++ and Python
Dftfit
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11
Interatomic potential creating using DFT training data.
Berry
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9
Calculates Berry connections and other properties from DFT packages
Opendft
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9
Open source graphical interface to various DFT/Quantum chemistry codes
Eminus
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9
A pythonic plane wave density functional theory (DFT) code.
Orca_uv
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9
Plots absorption spectra from from ORCA output files
Aiida Orca
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7
AiiDA Plugin for ORCA
Script To Extract Various Properties From Vasp Outcar File
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7
Scripts to extract various properties from VASP OUTCAR file
Curie_calculator
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7
Magnetic critical temperature Calculator
Maptool
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7
Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.
Pstudio
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7
Pseudopotential Studio
Pivotpy
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6
Python Processing Tool for Vasp Ipnut/Output
Mcse
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5
Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures
Dft_1d
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5
A library for 1-dimensional density functional theory (DFT) calculations and analysis.
Mkits
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5
my initial post processing tools for DFT calculations
Pymove
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5
Library and utilities for training volume estimation models with PyMoVE.
Aiida Jutools
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5
Tools for simplifying daily work with the AiiDA workflow engine
Pydftlj
⭐
5
An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries
Image Processing Assignments
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5
Digital Image Processing Assignment solutions
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