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    22 repositories

    • XenonPy

      Public
      XenonPy is a Python Software for Materials Informatics
      machine-learningmaterialpython-librarymaterial-development
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •59•143•22•3•Updated Jul 15, 2024Jul 15, 2024

    • MTL_ChiParameter

      Public
      Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters
      Jupyter Notebook
      •
      MIT License
      •6•16•0•0•Updated Mar 27, 2024Mar 27, 2024

    • MI-Book

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Aug 8, 2022Aug 8, 2022

    • avalon

      Public
      Avalon is a high-throughput task manager for computational science with a strong focus on longtime-running and API access ability.
      Go
      •
      Apache License 2.0
      •0•0•0•0•Updated Aug 16, 2021Aug 16, 2021

    • dataset

      Public
      Dataset are embed within our packages
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•1•0•0•Updated Jun 5, 2021Jun 5, 2021

    • docker-base

      Public
      Base images for xenonpy project
      Dockerfile
      •
      BSD 3-Clause "New" or "Revised" License
      •1•1•0•0•Updated Jun 4, 2021Jun 4, 2021

    • XenonPy-service

      Public archive
      A Web/API server to provide a searching and downloading service for pre-trained models
      TypeScript
      •
      Apache License 2.0
      •0•0•0•0•Updated Jun 3, 2021Jun 3, 2021

    • blas-src

      Public
      BLAS source of choice
      Rust
      •
      Other
      •19•0•0•0•Updated May 31, 2021May 31, 2021

    • avalon-app

      Public
      Dart
      •
      Apache License 2.0
      •0•0•0•0•Updated Dec 19, 2020Dec 19, 2020

    • pythroughput

      Public
      Python module to perform high-throughput first-principles calculation in 'Xenonpy' package.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•1•0•0•Updated Jul 19, 2019Jul 19, 2019

    • quantum_espresso

      Public
      Docker files for building/running quantum ESPRESSO in docker
      Dockerfile
      •0•0•0•0•Updated Jul 11, 2019Jul 11, 2019

    • spglib

      Public
      C library for finding and handling crystal symmetries
      C
      •
      BSD 3-Clause "New" or "Revised" License
      •116•1•0•0•Updated Jul 2, 2019Jul 2, 2019

    • pyscf

      Public
      Python module for quantum chemistry
      Python
      •
      Apache License 2.0
      •640•0•0•0•Updated Jun 10, 2019Jun 10, 2019

    • PolSter

      Public
      Pol II density estimated by statistical inference of transcription elongation rates by total RNA-seq
      machine-learningbayesian-inferencetranscription-elongation-rate
      C
      •
      MIT License
      •1•3•1•0•Updated Jun 10, 2019Jun 10, 2019

    • rexgen_direct

      Public
      Template-free prediction of organic reaction outcomes
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •70•0•0•0•Updated Feb 22, 2019Feb 22, 2019

    • lime

      Public
      Lime: Explaining the predictions of any machine learning classifier
      JavaScript
      •
      BSD 2-Clause "Simplified" License
      •1.8k•0•0•0•Updated Jan 31, 2019Jan 31, 2019

    • megnet

      Public
      Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •157•0•0•0•Updated Dec 29, 2018Dec 29, 2018

    • aenet

      Public
      Atomic interaction potentials based on artificial neural networks
      Fortran
      •
      Mozilla Public License 2.0
      •42•0•0•0•Updated Dec 3, 2018Dec 3, 2018

    • propnet

      Public
      A knowledge graph for Materials Science.
      Python
      •
      Other
      •22•0•0•0•Updated Nov 26, 2018Nov 26, 2018

    • Revealing-Ferroelectric-Switching-Character-Using-Deep-Recurrent-Neural-Networks

      Public
      The ability to manipulate domains and domain walls underpins function in a range of next-generation applications of ferroelectrics. While there have been demonstrations of controlled nanoscale manipulation of domain structures to drive emergent properties, such approaches lack an internal feedback loop required for automation. Here, using a deep…
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •12•0•0•0•Updated Nov 16, 2018Nov 16, 2018

    • Molecules_Dataset_Collection

      Public
      Collection of data sets of molecules for a validation of properties inference
      MIT License
      •30•0•0•0•Updated Jun 18, 2018Jun 18, 2018

    • xcore

      Public
      Crystallographic space group library in Python
      C
      •
      GNU General Public License v2.0
      •5•1•0•0•Updated Nov 9, 2017Nov 9, 2017