Search Results - RepositoryStats

256

1.7k

gpl-2.0

64

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

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

Created 2016-06-29

1,143 commits to main branch, last one about a month ago

torch-dct zh217

72

601

mit

5

DCT (discrete cosine transform) functions for pytorch

dct dft fct fft torch pytorch

Created 2018-09-20

31 commits to master branch, last one 2 years ago

pyiron pyiron

51

391

bsd-3-clause

15

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

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

Created 2018-03-22

7,575 commits to main branch, last one 14 days ago

jarvis usnistgov

129

334

other

25

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/@dr_k_choudhary

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

Created 2017-06-22

2,110 commits to master branch, last one 4 months ago

DeepH-pack mzjb

53

271

lgpl-3.0

6

Deep neural networks for density functional theory Hamiltonian.

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

Created 2022-05-13

68 commits to main branch, last one 5 months ago

quacc Quantum-Accelerators

56

209

bsd-3-clause

3

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

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

Created 2021-12-18

3,119 commits to main branch, last one 2 days ago

sisl zerothi

61

203

mpl-2.0

16

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

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

Created 2015-06-30

5,034 commits to main branch, last one 6 days ago

atomate2 materialsproject

108

203

other

10

atomate2 is a library of computational materials science workflows

dft vasp automation high-throughput materials-science

Created 2020-10-22

2,973 commits to main branch, last one a day ago

nablaDFT AIRI-Institute

21

195

mit

4

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

dft dataset benchmark machine-learning quantum-chemistry molecular-modeling density-functional-theory

Created 2022-08-18

386 commits to main branch, last one about a month ago

pyprocar romerogroup

78

178

gpl-3.0

16

A Python library for electronic structure pre/post-processing

dft elk vasp abinit python band-unfolder bandstructure fermi-surfaces

Created 2018-03-25

824 commits to main branch, last one 9 days ago

doped SMTG-Bham

33

172

mit

13

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...

dft vasp doping defects pymatgen ab-initio fermi-level shakenbreak defect-levels point-defects semiconductors transition-levels defect-calculation defect-thermodynamics computational-chemistry defect-formation-energy computational-materials-science

Created 2020-05-19

2,163 commits to main branch, last one about a month ago

Fault AUCOHL

32

145

apache-2.0

10

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

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

Created 2019-06-08

214 commits to main branch, last one 5 months ago

psiflow molmod

10

130

mit

4

scalable molecular simulation

dft cp2k gpaw plumed2 pytorch coupled-cluster machine-learning enhanced-sampling quantum-chemistry transfer-learning molecular-dynamics orca-quantum-chemistry free-energy-calculations

Created 2022-11-18

892 commits to main branch, last one 16 days ago

espresso pranabdas

47

128

unknown

1

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

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

Created 2017-08-15

121 commits to main branch, last one 2 months ago

Neural-Network-Models-for-Chemistry Eipgen

17

118

mit

5

A collection of Nerual Network Models for chemistry

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

Created 2022-05-23

252 commits to main branch, last one 3 days ago

fft bisqwit

0

111

unknown

3

A collection of Fast Fourier Transform algorithms implemented in C++20.

dft fft mathematics

Created 2023-11-17

3 commits to master branch, last one about a year ago

CONQUEST-release OrderN

25

106

mit

14

Full public release of large scale and linear scaling DFT code CONQUEST

dft large-scale linear-scaling materials-modelling

Created 2019-04-12

2,276 commits to master branch, last one 3 months ago

VASP2WAN90_v2_fix Chengcheng-Xiao

37

91

unknown

4

An updated version of the VASP2WANNIER90v2 interface

dft vasp patch spinor wannier90

Created 2018-05-12

67 commits to dev branch, last one about a year ago

mala mala-project

28

89

bsd-3-clause

8

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

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

Created 2021-03-31

2,720 commits to develop branch, last one 6 days ago

ShakeNBreak SMTG-Bham

20

89

mit

3

Defect structure-searching employing chemically-guided bond distortions

dft vasp python3 science pymatgen ab-initio materials distortions point-defects semiconductors materials-design symmetry-breaking structure-searching materials-informatics computational-chemistry

Created 2021-08-25

1,507 commits to main branch, last one about a month ago

micropython-fourier peterhinch

13

84

mit

11

Fast Fourier transform in MicroPython's inline ARM assembler.

dft embedded assembler micropython

Created 2015-04-13

23 commits to master branch, last one 7 months ago

TB2J mailhexu

31

76

bsd-2-clause

8

a python package for computing magnetic interaction parameters

dft spin siesta dynamics wannier90 tight-binding heisenberg-model

Created 2019-06-17

495 commits to master branch, last one 2 months ago

DeePTB deepmodeling

17

69

lgpl-3.0

3

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

dft hamiltonian slater-koster tight-binding machine-learning

Created 2023-07-11

771 commits to main branch, last one 10 days ago

ash RagnarB83

16

67

gpl-2.0

3

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.

mm qm dft qm-mm python quantum multiscale

Created 2020-01-22

6,133 commits to master branch, last one about a month ago

DFT_PIB_Code tjz21

11

66

mit

4

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

dft python jupyter tutorial chemistry educational jupyter-notebook quantum-chemistry computational-chemistry density-functional-theory

Created 2023-05-15

168 commits to main branch, last one 3 months ago

xcfun dftlibs

32

60

mpl-2.0

10

XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives

dft automatic-differentiation exchange-correlation-functionals

Created 2015-07-24

607 commits to master branch, last one 2 years ago

dftcxx ifilot

10

59

gpl-3.0

5

C++ based DFT program for educational purposes

dft electron-density quantum-chemistry

Created 2017-06-13

45 commits to master branch, last one 3 months ago

DMFTwDFT DMFTwDFT-project

15

57

gpl-3.0

1

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

dft dmft many-body-physics materials-science

Created 2020-02-04

230 commits to master branch, last one 3 years ago

DFT-EXERCISES cndaqiang

24

57

unknown

1

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...

dft vasp density-functional-theory-exercises

Created 2018-12-03

14 commits to master branch, last one 3 years ago

aiida-common-workflows aiidateam

35

53

mit

13

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

dft aiida common-workflows

Created 2020-02-19

257 commits to master branch, last one 4 months ago