material-science

There are 133 repositories under material-science topic.

  • cp2k/cp2k

    Quantum chemistry and solid state physics software package

    Language:Fortran1k34809432

  • rouyang2017/SISSO

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

    Language:Fortran34077591

  • kjappelbaum/gptchem

    Language:Jupyter Notebook25582344

  • boschresearch/pylife

    a general library for fatigue and reliability

    Language:Python169136136

  • dftfeDevelopers/dftfe

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

    Language:C++15114542

  • scikit-learn-contrib/scikit-matter

    A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities

    Language:Python88157823
  • mdapy

    mushroomfire/mdapy

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

    Language:Python855913

  • fspiga/qe-gpu

    GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

    Language:Fortran6516022

  • lab-cosmo/torch-pme

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

    Language:Python6317457

  • CompRhys/aviary

    The Wren sits on its Roost in the Aviary.

    Language:Python6113013
  • 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++5762124

  • 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:Python385112

  • drcassar/glasspy

    Python module for scientists working with glass materials

    Language:Python336148

  • rshkarin/quanfima

    Quanfima (Quantitative Analysis of Fibrous Materials)

    Language:Python292617

  • mcsorkun/V2DB

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

    Language:Python22108

  • mdavezac/Crystals.jl

    Atomic crystal structures for Julia

    Language:Julia20404

  • 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:Python19501

  • 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++12129911
  • cp-paw

    cp-paw/cp-paw

    Main repository for the CP-PAW code

    Language:Fortran113126

  • cakshat/MatSci-LLM-Agents

    Agentic framework combining the power of LLMs with domain-specific tools for materials science, enabling property extraction, simulations, and crystal structure generation to accelerate innovative material design and analysis.

    Language:Jupyter Notebook10

  • materials-commons/materialscommons.org

    The Materials Commons website

    Language:JavaScript1071.4k1

  • 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 Notebook9302

  • mlacs-developers/mlacs

    A python library for machine-Learning assisted canonical sampling

    Language:Python9100

  • odarbelaeze/vegas-lattice-rs

    Lattice generator library and tool in rust.

    Language:Rust91311

  • OpenChemistry/materialsdatabank

    An information portal for 3D atomic electron tomography data

    Language:JavaScript85365

  • MehrdadJalali-AI/LLM-ELN

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

    Language:Jupyter Notebook7201

  • idaholab/PANDA

    This software provides dislocation-type defect identification and segmentation using a standard open source computer vision model, YOLO11, that leverages transfer learning to create a highly effective dislocation defect quantification tool while using only a minimal number of expert annotated micrographs for training.

    Language:Jupyter Notebook6203

  • KIST-CSRC/DenseSSD

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

    Language:Python6000

  • marcosdelcueto/MachineLearning_AcceptorDonor

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

    Language:Python6113

  • MolarVerse/PQAnalysis

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

    Language:Python62441

  • vijaypurohit/wien2k

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

    Language:Shell6101