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    16 repositories

    • turbomoleio

      Public
      Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.
      computational-chemistrymolecular-simulationquantum-chemistrymolecular-modeling
      Python
      •
      GNU General Public License v3.0
      •9•19•11•2•Updated Nov 14, 2024Nov 14, 2024

    • atomate2-turbomole

      Public
      Workflows for Turbomole
      Python
      •
      Other
      •0•4•1•8•Updated Nov 14, 2024Nov 14, 2024

    • jobflow-remote

      Public
      jobflow-remote is a Python package to run jobflow workflows on remote resources.
      Python
      •
      Other
      •11•25•28•6•Updated Nov 11, 2024Nov 11, 2024

    • matminer

      Public
      Data mining for materials science
      HTML
      •
      Other
      •194•1•0•0•Updated Nov 11, 2024Nov 11, 2024

    • modnet

      Public
      MODNet: a framework for machine learning materials properties
      Jupyter Notebook
      •
      MIT License
      •34•0•0•9•Updated Oct 30, 2024Oct 30, 2024

    • tensorflow

      Public
      An Open Source Machine Learning Framework for Everyone
      C++
      •
      Apache License 2.0
      •74k•0•0•0•Updated Oct 30, 2024Oct 30, 2024

    • atomate2-addon-template

      Public template
      A template for writing add-on namespace packages for atomate2
      Python
      •
      Other
      •0•1•1•2•Updated Oct 28, 2024Oct 28, 2024

    • qtoolkit

      Public
      Python
      •
      Other
      •5•11•8•2•Updated Oct 9, 2024Oct 9, 2024

    • pysisso

      Public archive
      Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.
      Python
      •
      Other
      •21•52•16•0•Updated Apr 24, 2024Apr 24, 2024

    • datalab

      Public
      datalab is a place to store experimental data and the connections between them.
      Python
      •
      MIT License
      •17•0•0•0•Updated Apr 21, 2024Apr 21, 2024

    • atomate2-lammps

      Public archive
      An add-on package for atomate2 that implements workflows for the LAMMPS molecular dynamics code.
      lammpsworkflows
      Python
      •
      Other
      •1•8•0•1•Updated Mar 14, 2024Mar 14, 2024

    • pymatgen

      Public
      Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
      Python
      •
      Other
      •867•0•0•0•Updated Feb 3, 2023Feb 3, 2023

    • atomate2

      Public
      atomate2 is a library of computational materials science workflows
      Python
      •
      Other
      •96•0•0•1•Updated Dec 19, 2022Dec 19, 2022

    • pymatgen-io-lammps

      Public
      Python
      •0•7•2•0•Updated Nov 24, 2022Nov 24, 2022

    • atomate

      Public
      atomate is a powerful software for computational materials science and contains pre-built workflows.
      Python
      •
      Other
      •175•0•0•0•Updated Sep 17, 2020Sep 17, 2020

    • abiflows

      Public
      High-throughput calculations with Abinit
      Python
      •
      Other
      •16•0•0•0•Updated May 29, 2020May 29, 2020