GitHub topics: dft
Eipgen/Neural-Network-Models-for-Chemistry
A collection of Nerual Network Models for chemistry
Size: 715 KB - Last synced at: about 9 hours ago - Pushed at: about 10 hours ago - Stars: 140 - Forks: 20
Open-Quantum-Platform/openqp
The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.
Language: Fortran - Size: 40.3 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 36 - Forks: 13
ricardoribeiro-2020/berry
Calculates Berry connections and other properties from DFT packages
Language: Python - Size: 5.93 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 16 - Forks: 6
materialsproject/atomate2
atomate2 is a library of computational materials science workflows
Language: Python - Size: 374 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 222 - Forks: 112
Quantum-Accelerators/quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Language: Python - Size: 65.2 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 217 - Forks: 58
pyiron/pyiron_atomistics
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
Language: Python - Size: 55.6 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 45 - Forks: 16
Eipgen/BHpredict
DeePHF models for Barrier Height prediction
Language: Python - Size: 22.4 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 0 - Forks: 1
bracerino/VASP_scripts
Collection of useful bash and python scripts for preparing calculations with VASP
Language: Python - Size: 592 KB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 2 - Forks: 0
mailhexu/TB2J
a python package for computing magnetic interaction parameters
Language: Python - Size: 3.12 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 80 - Forks: 32
Dmanuell/Quantum-DFT-Benchmarking
# Quantum-DFT-BenchmarkingThis repository offers DFT calculations that benchmark quantum algorithms, focusing on the thio-Michael addition mechanism in CDK12 inhibitors. Explore our findings and contribute to advancing quantum computing in molecular simulations! 🧬🌌
Language: Shell - Size: 474 KB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 0 - Forks: 0
deepmodeling/abacus-develop Fork of abacusmodeling/abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
Language: C++ - Size: 148 MB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 199 - Forks: 141
romerogroup/pyprocar
A Python library for electronic structure pre/post-processing
Language: Python - Size: 257 MB - Last synced at: 4 days ago - Pushed at: 4 days ago - Stars: 182 - Forks: 79
SMTG-Bham/doped
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-friendly yet powerful and fully-customisable manner.
Language: Python - Size: 724 MB - Last synced at: 3 days ago - Pushed at: 8 days ago - Stars: 189 - Forks: 34
QChASM/AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Language: Python - Size: 8.19 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 49 - Forks: 8
danielpozsar/grogupy
Python package calculating relativistic magnetic interactions for the generalised Heisenberg model.
Language: Python - Size: 54.6 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 0 - Forks: 1
costrouc/dftfit
Interatomic potential creating using DFT training data.
Language: Python - Size: 26.4 MB - Last synced at: 6 days ago - Pushed at: over 5 years ago - Stars: 27 - Forks: 9
tjz21/DFT_PIB_Code
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Language: Jupyter Notebook - Size: 58.1 MB - Last synced at: 9 days ago - Pushed at: 9 days ago - Stars: 70 - Forks: 11
pyiron/pyiron
pyiron - an integrated development environment (IDE) for computational materials science.
Language: Jupyter Notebook - Size: 45.1 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 405 - Forks: 51
laszlokorte/dft2d
Visualization of 2d discrete fourier trasnform
Language: Svelte - Size: 244 KB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 0 - Forks: 0
zerothi/sisl
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
Language: Python - Size: 562 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 206 - Forks: 62
asaboor-gh/ipyvasp
See latest documentation below:
Language: Python - Size: 15.2 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 1 - Forks: 0
riajobanputra/Quantum-DFT-Benchmarking
Quantum-classical DFT benchmarking for covalent bond formation in CDK12 inhibitor mechanisms
Size: 0 Bytes - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 0 - Forks: 0
davidkastner/pyEF
Package for the calculating electric fields and ESP in molecular systems.
Language: Python - Size: 21.7 MB - Last synced at: 9 days ago - Pushed at: 13 days ago - Stars: 3 - Forks: 2
SMTG-Bham/easyunfold
Band structure unfolding made easy!
Language: Python - Size: 233 MB - Last synced at: 3 days ago - Pushed at: 11 days ago - Stars: 53 - Forks: 11
anharmonic/d3q
D3Q + thermal2
Language: Fortran - Size: 35.2 MB - Last synced at: 11 days ago - Pushed at: 11 days ago - Stars: 26 - Forks: 14
pyiron/pyiron_contrib
User developments to extend and modify core pyiron functionality
Language: Python - Size: 76.7 MB - Last synced at: 2 days ago - Pushed at: 3 days ago - Stars: 8 - Forks: 12
pranabdas/openmx
Density Functional Theory calculation using OpenMX.
Language: Jupyter Notebook - Size: 8.66 MB - Last synced at: 12 days ago - Pushed at: 12 days ago - Stars: 8 - Forks: 2
pranabdas/espresso
Notes and tutorials on Density Functional Theory calculation using Quantum ESPRESSO.
Language: Jupyter Notebook - Size: 55.2 MB - Last synced at: 12 days ago - Pushed at: 12 days ago - Stars: 135 - Forks: 48
ifilot/pypwdft
Python-based plane wave density functional theory code for educational purposes
Language: Python - Size: 11.1 MB - Last synced at: 2 days ago - Pushed at: 3 months ago - Stars: 29 - Forks: 1
ireaml/compchem_toolkit
Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.
Language: Python - Size: 322 KB - Last synced at: 13 days ago - Pushed at: 13 days ago - Stars: 8 - Forks: 2
deepmodeling/DeePTB
DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
Language: Python - Size: 136 MB - Last synced at: 13 days ago - Pushed at: 13 days ago - Stars: 75 - Forks: 19
Dirac4pi/TRESC
Thomas Relativistic Electronic Structure Calculation
Language: Fortran - Size: 72 MB - Last synced at: 13 days ago - Pushed at: 14 days ago - Stars: 7 - Forks: 0
turtacn/genai4dfx
GenAI4DFX：an open-source project dedicated to systematically integrating Design for X (DFX) principles with advanced Generative AI
Size: 21.5 KB - Last synced at: 14 days ago - Pushed at: 14 days ago - Stars: 0 - Forks: 0
usnistgov/chipsff
Evaluation of universal machine learning force-fields https://arxiv.org/abs/2412.10516
Language: Python - Size: 1.16 MB - Last synced at: 13 days ago - Pushed at: about 2 months ago - Stars: 41 - Forks: 4
PrajwalPrabhuiisc/Image-processing-assignments
Digital Image Processing Assignment solutions
Language: Python - Size: 3.51 MB - Last synced at: 14 days ago - Pushed at: 15 days ago - Stars: 7 - Forks: 2
marcopala/Green-Tea-
Green's functions quantum transport solver based on ab-initio physical models
Language: Fortran - Size: 3.15 MB - Last synced at: 16 days ago - Pushed at: 16 days ago - Stars: 8 - Forks: 1
casus/mala
Mirror of the mala repository. Please do not post issues or pull requests here. Use https://github.com/mala-project/mala instead.
Language: Python - Size: 59.4 MB - Last synced at: 16 days ago - Pushed at: 17 days ago - Stars: 0 - Forks: 3
mala-project/mala
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
Language: Python - Size: 59.9 MB - Last synced at: 16 days ago - Pushed at: 17 days ago - Stars: 90 - Forks: 28
kfrlib/kfr
Fast, modern C++ DSP framework, FFT, Sample Rate Conversion, FIR/IIR/Biquad Filters (SSE, AVX, AVX-512, ARM NEON)
Language: C++ - Size: 12.1 MB - Last synced at: 14 days ago - Pushed at: 26 days ago - Stars: 1,737 - Forks: 261
YuleZhang936/NCXC
NCXC is a noncollinear functional ensemble in the framework of KS-DFT.
Language: C++ - Size: 940 KB - Last synced at: 16 days ago - Pushed at: 17 days ago - Stars: 1 - Forks: 0
macrocosm-os/mainframe
Generalized Scientific Compute on BIttensor
Language: Python - Size: 47.4 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 22 - Forks: 21
maurergroup/dfttoolkit
A collection of python modules to handle DFT calculations
Language: Python - Size: 8.38 MB - Last synced at: 13 days ago - Pushed at: 13 days ago - Stars: 3 - Forks: 0
bastonero/aiida-vibroscopy
Automated all-functionals infrared and Raman spectra, and phonons.
Language: Python - Size: 96.3 MB - Last synced at: 21 days ago - Pushed at: 21 days ago - Stars: 7 - Forks: 2
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.
Language: C++ - Size: 3.07 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 51 - Forks: 24
davidkastner/pyQMMM
Collection of tools for running MD, QM, and QM/MM calculations
Language: Python - Size: 17.9 MB - Last synced at: 9 days ago - Pushed at: 21 days ago - Stars: 17 - Forks: 8
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/@dr_k_choudhary
Language: Python - Size: 231 MB - Last synced at: 21 days ago - Pushed at: 3 months ago - Stars: 341 - Forks: 130
GVourvachakis/TMDs-Electronic-Structure-DFT
Systematic DFT study of electronic properties in Group-VI transition metal dichalcogenides (TMDs) using GPAW. Includes band structure calculations, density of states analysis, and orbital projections for 1H, 1T, and 1T' phases. Course project for Computational Materials Science II at University of Crete.
Language: Python - Size: 102 MB - Last synced at: 22 days ago - Pushed at: 22 days ago - Stars: 0 - Forks: 0
xatu-code/xatu
Xatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum
Language: C++ - Size: 19.7 MB - Last synced at: 17 days ago - Pushed at: 3 months ago - Stars: 22 - Forks: 10
SMTG-Bham/ShakeNBreak
Defect structure-searching employing chemically-guided bond distortions
Language: Python - Size: 103 MB - Last synced at: 9 days ago - Pushed at: 9 days ago - Stars: 93 - Forks: 20
efposadac/openLOWDIN
Electronic Structure Package with the NEO/APMO implementation
Language: Fortran - Size: 13.1 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 8 - Forks: 1
mueslo/fplore
:open_file_folder: A library for evaluating data generated by FPLO runs :mortar_board:
Language: Python - Size: 203 KB - Last synced at: 21 days ago - Pushed at: 25 days ago - Stars: 3 - Forks: 1
OrderN/CONQUEST-release
Full public release of large scale and linear scaling DFT code CONQUEST
Language: Fortran - Size: 38 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 110 - Forks: 26
mtap-research/PACMAN-charge
Language: Python - Size: 362 MB - Last synced at: 23 days ago - Pushed at: 2 months ago - Stars: 21 - Forks: 2
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.
Language: C++ - Size: 9.03 MB - Last synced at: 28 days ago - Pushed at: 29 days ago - Stars: 33 - Forks: 22
AUCOHL/Fault
A complete open-source design-for-testing (DFT) Solution
Language: Swift - Size: 4.3 MB - Last synced at: 27 days ago - Pushed at: 28 days ago - Stars: 153 - Forks: 32
eftalgezer/SIESTAstepper
SIESTAstepper runs SIESTA step by step, designed for constrained calculations.
Language: Python - Size: 1.51 MB - Last synced at: 29 days ago - Pushed at: 29 days ago - Stars: 0 - Forks: 0
aiidateam/aiida-hubbard
Self-consistent onsite and intersite Hubbard parameters from first-principles
Language: Python - Size: 1.66 MB - Last synced at: 8 days ago - Pushed at: 29 days ago - Stars: 5 - Forks: 1
zh217/torch-dct
DCT (discrete cosine transform) functions for pytorch
Language: Python - Size: 24.4 KB - Last synced at: 27 days ago - Pushed at: over 2 years ago - Stars: 612 - Forks: 72
Dmitry-Skachkov/QE_examples
Quantum Espresso usage
Language: Fortran - Size: 2.87 MB - Last synced at: 30 days ago - Pushed at: 30 days ago - Stars: 2 - Forks: 1
sinagilassi/GaussParse
Parse Gaussian Output Files
Language: Jupyter Notebook - Size: 13.3 MB - Last synced at: 15 days ago - Pushed at: 30 days ago - Stars: 1 - Forks: 0
mullinscr/naptan
Get and map NaPTAN data quickly and easily.
Language: Python - Size: 3.01 MB - Last synced at: 25 days ago - Pushed at: over 2 years ago - Stars: 5 - Forks: 1
romerogroup/mdwc3
A Python library for ab-initio molecular dynamics simulations
Language: C - Size: 1.87 MB - Last synced at: 29 days ago - Pushed at: about 5 years ago - Stars: 6 - Forks: 1
zadorlab/pynta
Pynta - an automated workflow for reaction path exploration on metallic surfaces
Language: Python - Size: 25.8 MB - Last synced at: 25 days ago - Pushed at: 25 days ago - Stars: 38 - Forks: 14
aiidateam/aiida-common-workflows
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
Language: Python - Size: 1.97 MB - Last synced at: 8 days ago - Pushed at: 7 months ago - Stars: 54 - Forks: 37
peterhinch/micropython-fourier
Fast Fourier transform in MicroPython's inline ARM assembler.
Language: Python - Size: 142 KB - Last synced at: 9 days ago - Pushed at: 10 months ago - Stars: 85 - Forks: 14
jurihock/qdft
Constant-Q Sliding DFT in C++, Rust and Python
Language: Python - Size: 2.48 MB - Last synced at: about 1 month ago - Pushed at: over 1 year ago - Stars: 35 - Forks: 3
SaiSampathKedari/Stanford-EE261-The-Fourier-Transform-and-its-Applications
This repository contains lecture notes and solved problem sets from Stanford's EE261: The Fourier Transform and its Applications. It covers essential topics like Fourier Series, Fourier Transform, Convolution, Sampling Theorem, and Discrete Fourier Transform (DFT), which are fundamental for Signal Processing, Control Systems, and Robotics.
Size: 76.1 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 1 - Forks: 0
RagnarB83/ash
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.
Language: Python - Size: 218 MB - Last synced at: 9 days ago - Pushed at: 9 days ago - Stars: 72 - Forks: 17
jurihock/sdft
Single file forward and inverse Sliding DFT in C, C++ and Python
Language: C - Size: 3.39 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 28 - Forks: 5
molmod/psiflow
scalable molecular simulation
Language: Python - Size: 25.7 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 136 - Forks: 13
LLNL/inq
This is a mirror. Please check our main website on gitlab.
Language: C++ - Size: 28.8 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 29 - Forks: 5
aimukhin/minfft
A small and fast Discrete Fourier Transform library
Language: C - Size: 733 KB - Last synced at: about 1 month ago - Pushed at: about 1 year ago - Stars: 48 - Forks: 11
JonathanSmucker/Endofullerene_Data
Supplementary material for "Encapsulation-Induced Alignment in Endofullerenes" (https://arxiv.org/pdf/2501.12534). Compilation of results of DFT calculations for N2@C60 and AlF@C60.
Size: 85 KB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 0 - Forks: 0
santoshkumarradha/pysktb
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
Language: Python - Size: 10.7 MB - Last synced at: about 1 month ago - Pushed at: over 1 year ago - Stars: 52 - Forks: 9
spatialaudio/signals-and-systems-exercises
Continuous- and Discrete-Time Signals and Systems - A Tutorial Featuring Computational Examples
Language: TeX - Size: 4.1 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 13 - Forks: 4
SKYL2R/cleanfm
Implementation of the Dirichlet Kernel Deconvolution algorithm for precise FFT parameter estimation and near-perfect elimination of spectral leakage. Additionally includes the "Cleaned" STFT and the Frequency Modulation Transform. Repository for code contained in Matthew McQuistion's Applied Mathematics Honors Thesis at Brown University
Language: C - Size: 18.8 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 0 - Forks: 0
unkcpz/PseudopotentialGenerator.jl
Solve atomic Schrödinger equation and pseudizing to generate pseudo-potential for plane-wave DFT.
Language: Julia - Size: 992 KB - Last synced at: 18 days ago - Pushed at: 5 months ago - Stars: 2 - Forks: 0
manassharma07/RIPER-Tools-for-TURBOMOLE
A streamlit web app to help you with setting up DFT calculations for the RIPER module of TURBOMOLE and to analyze the results
Language: Python - Size: 3.12 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 4 - Forks: 2
JuDFTteam/FLEUR
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
Language: Fortran - Size: 72.4 MB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 13 - Forks: 2
patonlab/DBSTEP
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
Language: Python - Size: 331 MB - Last synced at: about 1 month ago - Pushed at: 8 months ago - Stars: 54 - Forks: 9
ymich9963/dftt
Discrete Fourier Transform Tool (DFTT).
Language: C - Size: 475 KB - Last synced at: 2 days ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0
jonathanschilling/fftw_tutorial
A tutorial for the Fastest Fourier Transform in the West
Language: Jupyter Notebook - Size: 1.3 MB - Last synced at: 3 days ago - Pushed at: over 3 years ago - Stars: 22 - Forks: 4
sinistral-phy/dft-tools
VASP plotting tools
Language: Python - Size: 74.2 KB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 1 - Forks: 0
jurihock/spectrality
[WIP] Interactive GUI tool for analysing audio spectra based on Constant-Q Sliding DFT
Language: C# - Size: 3.08 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 5 - Forks: 0
garrettj403/CZT
Chirp Z-Transform
Language: Python - Size: 12.2 MB - Last synced at: 24 days ago - Pushed at: 6 months ago - Stars: 45 - Forks: 16
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
Language: Python - Size: 1.81 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 26 - Forks: 10
michelerenzullo/LibGaussianBlur
LibGaussianBlur is a C++ and Py library designed to apply Gaussian blur to images using the Fast Fourier Transform (FFT)
Language: C++ - Size: 182 KB - Last synced at: 23 days ago - Pushed at: 3 months ago - Stars: 3 - Forks: 0
LopezGroup-ICIQ/care
Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species and reaction properties with data-driven ML models and the network simulation with microkinetic modelling.
Language: Python - Size: 104 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 27 - Forks: 8
mzjb/DeepH-pack
Deep neural networks for density functional theory Hamiltonian.
Language: Python - Size: 622 KB - Last synced at: about 2 months ago - Pushed at: 8 months ago - Stars: 277 - Forks: 54
dftlibs/numgrid
Numerical integration grid for molecules.
Language: Rust - Size: 2.77 MB - Last synced at: about 1 month ago - Pushed at: 8 months ago - Stars: 50 - Forks: 14
AIRI-Institute/nablaDFT
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Language: Python - Size: 67.1 MB - Last synced at: 2 months ago - Pushed at: 3 months ago - Stars: 202 - Forks: 22
nitrece/digital-signal-processing-laboratory
Digital signal processing (DSP) is the use of computers or specialized hardware, to perform a wide variety of signal processing operations.
Language: MATLAB - Size: 148 KB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 1 - Forks: 0
GeorgeLGregory/DFT-for-Al-III-K-I-Heterodinuclear-ROCOP-Catalysts
DFT for Al-K ROCOP catalysts
Size: 24.8 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 0 - Forks: 0
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.
Language: Python - Size: 9.88 MB - Last synced at: 2 months ago - Pushed at: 8 months ago - Stars: 8 - Forks: 2
re-breath/NebulaFlow
Command-line tool that assists molecular dynamics (MD) first-principles (DFT) calculations.
Language: Shell - Size: 73.7 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 4 - Forks: 0
ifilot/dftcxx
C++ based DFT program for educational purposes
Language: C++ - Size: 196 KB - Last synced at: 2 months ago - Pushed at: 6 months ago - Stars: 60 - Forks: 11
molgw/molgw
Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
Language: Fortran - Size: 12.1 MB - Last synced at: 30 days ago - Pushed at: 3 months ago - Stars: 42 - Forks: 26
radi0sus/orca_ir
Plots IR spectra from from ORCA output files
Language: Python - Size: 3.94 MB - Last synced at: 2 months ago - Pushed at: 9 months ago - Stars: 17 - Forks: 4
radi0sus/orca_uv
Plots absorption spectra from from ORCA output files
Language: Python - Size: 1.5 MB - Last synced at: 2 months ago - Pushed at: 9 months ago - Stars: 18 - Forks: 7
H-K-R/CSE3132-Digital-Signal-Processing-Lab
This repository will contain necessary signal processing codes in Matlab or Python of my course " Digital Signal Processing (CSE3132) ".
Language: MATLAB - Size: 796 KB - Last synced at: 3 days ago - Pushed at: over 2 years ago - Stars: 28 - Forks: 6
