671 skills found · Page 3 of 23
bisqwit / FftA collection of Fast Fourier Transform algorithms implemented in C++20.
XanaduAI / GradDFTGradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
WMD-group / Hybrid PerovskitesDFT optimised crystal structures of inorganic and hybrid halide perovskites
Chengcheng-Xiao / VASP2WAN90 V2 FixAn updated version of the VASP2WANNIER90v2 interface
RagnarB83 / AshASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
deepmodeling / DeePTBDeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
EZ4BYG / Signal ToolsSignal Processing toolbox, including DFT, IDFT, Wavelet, τp transform, HHT. Besides, this repository aslo has other useful functions, such as 1D/2D Convolution, Cross-Correlation, Filtering and Denosing.
mala-project / MalaMaterials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
pfnet-research / Torch Dftdpytorch implementation of dftd2 & dftd3 (not actively maintained)
mailhexu / TB2Ja python package for computing magnetic interaction parameters
peterhinch / Micropython FourierFast Fourier transform in MicroPython's inline ARM Thumb V7 assembler (STM32, RP2350 etc.).
cq-dong / DFT 25No description available
chenggroup / Ai2 KitA command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.
peterbjorgensen / DeepDFTOfficial implementation of DeepDFT model
certik / DftatomRoutines for Radial Integration of Dirac, Schrödinger, and Poisson Equations
tjz21 / DFT PIB CodeInteractive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
dftd3 / Simple Dftd3Library first implementation of the D3 dispersion correction
mattvenn / Fpga Sdftsliding DFT for FPGA, targetting Lattice ICE40 1k
nam20485 / OdbDesignA 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.
ChristoferNal / Multi NilmMulti-NILM: Multi Label Non Intrusive Load Monitoring
