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Fast, modern C++ DSP framework, FFT, Sample Rate Conversion, FIR/IIR/Biquad Filters (SSE, AVX, AVX-512, ARM NEON)
Created
2016-06-29
1,123 commits to main branch, last one 24 days ago
DCT (discrete cosine transform) functions for pytorch
Created
2018-09-20
31 commits to master branch, last one about a year ago
pyiron - an integrated development environment (IDE) for computational materials science.
Created
2018-03-22
7,506 commits to main branch, last one 25 days ago
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
Created
2017-06-22
2,105 commits to master branch, last one 27 days ago
Deep neural networks for density functional theory Hamiltonian.
Created
2022-05-13
66 commits to main branch, last one 9 days ago
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
Created
2015-06-30
4,715 commits to main branch, last one a day ago
A Python library for electronic structure pre/post-processing
Created
2018-03-25
680 commits to main branch, last one about a month ago
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Created
2021-12-18
2,515 commits to main branch, last one 11 hours ago
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Created
2022-08-18
244 commits to main branch, last one 2 days ago
atomate2 is a library of computational materials science workflows
Created
2020-10-22
2,787 commits to main branch, last one 2 days ago
A complete open-source design-for-testing (DFT) Solution
Created
2019-06-08
203 commits to main branch, last one 4 months ago
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-frien...
Created
2020-05-19
1,580 commits to main branch, last one 7 days ago
A collection of Fast Fourier Transform algorithms implemented in C++20.
Created
2023-11-17
3 commits to master branch, last one 5 months ago
Full public release of large scale and linear scaling DFT code CONQUEST
Created
2019-04-12
1,974 commits to master branch, last one 3 months ago
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
Created
2017-08-15
93 commits to main branch, last one about a month ago
An updated version of the VASP2WANNIER90v2 interface
Created
2018-05-12
67 commits to dev branch, last one 8 months ago
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
Created
2021-03-31
2,247 commits to develop branch, last one 13 hours ago
Fast Fourier transform in MicroPython's inline ARM assembler.
Created
2015-04-13
21 commits to master branch, last one 5 months ago
Defect structure-searching employing chemically-guided bond distortions
Created
2021-08-25
1,373 commits to main branch, last one 16 days ago
a python package for computing magnetic interaction parameters
Created
2019-06-17
398 commits to master branch, last one 5 days ago
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
Created
2015-07-24
607 commits to master branch, last one about a year ago
C++ based DFT program for educational purposes
Created
2017-06-13
43 commits to master branch, last one about a year ago
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...
Created
2018-12-03
14 commits to master branch, last one 2 years ago
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.
Created
2020-01-22
5,703 commits to master branch, last one 11 days ago
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
Created
2020-02-19
256 commits to master branch, last one 2 months ago
DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
Created
2020-02-04
230 commits to master branch, last one 2 years ago
A collection of Nerual Network Models for chemistry
Created
2022-05-23
201 commits to main branch, last one 2 days ago
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
Created
2019-07-26
185 commits to master branch, last one 10 months ago
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Created
2023-05-15
144 commits to main branch, last one about a month ago
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
Created
2020-04-12
91 commits to master branch, last one 8 months ago