Dongsheng-Wen

Dongsheng-Wen's Stars

• bayesian-optimization/BayesianOptimization

  A Python implementation of global optimization with gaussian processes.

  Language:Python7.9k1313651.5k

• lmcinnes/umap

  Uniform Manifold Approximation and Projection

  Language:Python7.4k127791808

• llm-workflow-engine/llm-workflow-engine

  Power CLI and Workflow manager for LLMs (core package)

  Language:Python3.7k44219471

• ACEsuit/mace

  MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

  Language:Python52425269196

• hackingmaterials/matminer

  Data mining for materials science

  Language:HTML48128223194

• SINGROUP/dscribe

  DScribe is a python package for creating machine learning descriptors for atomistic systems.

  Language:C++399189989

• libAtoms/QUIP

  libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io

  Language:Fortran34826467122

• PredictiveScienceLab/uq-course

  Introduction to Uncertainty Quantification

  Language:Jupyter Notebook239221106

• PredictiveScienceLab/data-analytics-se

  ME 539 - Introduction to Scientific Machine Learning

  Language:Jupyter Notebook11211080

• zjwang11/IRVSP

  IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10.1016/j.cpc.2020.107760.

  Language:Makefile105101038

• afonari/emc

  Effective Mass Calculator for Semiconductors

  Language:Python102113259

• fermisurfaces/IFermi

  Fermi surface generation, analysis and visualisation.

  Language:Python8792933

• Z2PackDev/Z2Pack

  A tool for calculating topological invariants.

  Language:Python831011351

• lucydot/effmass

  Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.

  Language:Jupyter Notebook7074738

• irreducible-representations/irrep

  Language:Python6152231

• libAtoms/GAP

  Language:Fortran4010019

• WMD-group/ElementEmbeddings

  Python package to interact with high-dimensional representations of the chemical elements

  Language:Python344202

• hungpham2017/pyWannier90

  A Wannier90 python interface for VASP and PySCF

  Language:Python3321410

• lrcfmd/ElMD

  The Element Movers Distance for chemical composition similarity

  Language:Python313149

• CitrineInformatics/MPEA_dataset

  Expanded dataset of mechanical properties and observed phases of multi-principal element alloys

  Language:Jupyter Notebook304113

• qiaojunfeng/Wannier.jl

  A playground for Wannier functions

  Language:Julia297197

• ncfrey/pytopomat

  Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

  Language:Python275713

• QijingZheng/VASP_FermiSurface

  Language:Python252210

• aiidateam/aiida-wannier90-workflows

  A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code

  Language:Python1681417

• ACEsuit/ACEhamiltonians.jl

  Language:Julia13557

• CumbyLab/gridrdf

  Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learning models.

  Language:Python12063

• TrinkleGroup/LatticeGreenFunction_new

  Computation of lattice Green function for dislocation topologies

  Language:Python11726

• zjwang11/UnconvMat

  to solve the aBR decomposition online for an unconventional material or obstructed atomic insulator (OAI). "Unconventional materials", Sci. Bul. 67(6), 598-608 (2022).

  11215

• Dongsheng-Wen/pySSpredict

  pySSpredict demo on nanoHUB: https://nanohub.org/tools/pysspredict

  Language:Jupyter Notebook6100

• Dongsheng-Wen/BGO-CE_Acquisition_Tools

  Bayesian-Gaussian Cluster Expansion Acquisition Functions Tools

  Language:Python2100