material-science

There are 110 repositories under material-science topic.

  • cp2k/cp2k

    Quantum chemistry and solid state physics software package

    Language:Fortran98736763423

  • rouyang2017/SISSO

    A data-driven method combining symbolic regression and compressed sensing for accurate & interpretable models.

    Language:Fortran27377284

  • kjappelbaum/gptchem

    Language:Jupyter Notebook25182343

  • boschresearch/pylife

    a general library for fatigue and reliability

    Language:Python155136129

  • dftfeDevelopers/dftfe

    DFT-FE: Real-space DFT calculations using Finite Elements

    Language:C++14714542
  • mdapy

    mushroomfire/mdapy

    A simple and fast python library to handle the data generated from molecular dynamics simulations

    Language:Python724810

  • fspiga/qe-gpu

    GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

    Language:Fortran6317022

  • CompRhys/aviary

    The Wren sits on its Roost in the Aviary.

    Language:Python6023013

  • lab-cosmo/torch-pme

    Particle-mesh based calculations of long-range interactions in PyTorch

    Language:Python6017452
  • Fierro

    lanl/Fierro

    Fierro is a C++ code designed to aid the research and development of numerical methods, testing of user-specified models, and creating multi-scale models related to quasi-static solid mechanics and compressible material dynamics using low- and high-order meshes.

    Language:C++5571724

  • pylada/pylada-light

    A physics computational framework for python and ipython

    Language:Python38103823

  • sail-sg/jrystal

    A JAX-based Differentiable Density Functional Theory Framework for Materials

    Language:Python352

  • drcassar/glasspy

    Python module for scientists working with glass materials

    Language:Python306147

  • rshkarin/quanfima

    Quanfima (Quantitative Analysis of Fibrous Materials)

    Language:Python282616

  • mcsorkun/V2DB

    V2DB (Virtual 2D Materials Database): the code for generating and predicting the novel 2D materials by virtual screening.

    Language:Python21108

  • alesgenova/pbcpy

    Python package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids. This is a mirror of https://gitlab.com/ales.genova/pbcpy

    Language:Python20501

  • mdavezac/Crystals.jl

    Atomic crystal structures for Julia

    Language:Julia20404

  • Neelfrost/microstructure-mas

    Microstructure Modeling and Simulation. Generate microstructures using site-saturation condition, and simulate grain growth using Monte Carlo Potts Model.

    Language:Python18106

  • Gressling/examples

    Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2, Published: 23 Nov 2020

    Language:Jupyter Notebook163019

  • nlesc-nano/swan

    Statistical models to predict new materials

    Language:Python144471

  • romankempt/hetbuilder

    Builds 2D heterostructures via coincidence lattice theory.

    Language:Python142117

  • BlueQuartzSoftware/simplnx

    The backend algorithms and framework associated with DREAM3DNX, a data analysis program for materials science data analytics

    Language:C++11222810
  • cp-paw

    cp-paw/cp-paw

    Main repository for the CP-PAW code

    Language:Fortran113126

  • materials-commons/materialscommons.org

    The Materials Commons website

    Language:JavaScript1071.4k1

  • odarbelaeze/vegas-lattice-rs

    Lattice generator library and tool in rust.

    Language:Rust92311

  • ealcobaca/mlglass

    We share in this repository some codes and data used during our research about glass property prediction and the design of new glasses.

    Language:Jupyter Notebook8302

  • OpenChemistry/materialsdatabank

    An information portal for 3D atomic electron tomography data

    Language:JavaScript85365

  • marcosdelcueto/MachineLearning_AcceptorDonor

    Code allows the use of different machine learning methods to predict efficiency of organic photovoltaics using different descriptors

    Language:Python6113

  • vijaypurohit/wien2k

    This provides the files needed and detailed process (instructions) to install the wien2k 14.2 in Linux.

    Language:Shell6101

  • echaffey/Compysite

    Python library used to analyze fiber reinforced composite materials.

    Language:Python5103

  • KIST-CSRC/DenseSSD

    Machine vision for vial positioning detection toward the safe automation of material synthesis

    Language:Python5000

  • MehrdadJalali-AI/LLM-ELN

    Integrating LLMs with ELNs to transform materials science research at KIT, enhancing data management and accelerating scientific innovation.

    Language:Jupyter Notebook5201

  • MolarVerse/PQAnalysis

    PQAnalysis is a API/CLI python package for the analysis of MD simulations

    Language:Python52441

  • JacobK233811/properplotter

    An interactive web app for bioplastic material properties data. We plot material properties for bioplastics properly

    Language:JavaScript4100

  • michael-hoon/FDTD-Simulation

    SUTD SHARP Research Project on the computational modelling of the interaction between a gaussian beam source and a pseudo-silicon material with a single Lorentzian resonant frequency. Uses the open-source library meep.

    Language:Python4100

  • mlacs-developers/mlacs

    A python library for machine-Learning assisted canonical sampling

    Language:Python4100