Alternatives and similar repositories for jobflow

Users that are interested in jobflow are comparing it to the libraries listed below

• materialsproject / maggma
  Building blocks for scientific data pipelines
  ☆43Updated this week
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆75Updated this week
• lmmentel / ase-espresso
  ase interface for Quantum Espresso
  ☆22Updated 4 years ago
• spglib / moyo
  Library for Crystal Symmetry in Rust
  ☆64Updated last week
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆82Updated last year
• metatensor / metatrain
  Train, fine-tune, and manipulate machine learning models for atomistic systems
  ☆50Updated this week
• nomad-coe / electronic-parsers
  ☆23Updated this week
• metatensor / metatensor
  Self-describing sparse tensor data format for atomistic machine learning and beyond
  ☆90Updated this week
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆96Updated this week
• aiidateam / aiida-common-workflows
  A repository for the implementation of common workflow interfaces across materials-science codes and plugins
  ☆55Updated last month
• chrisjsewell / ase-notebook
  Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
  ☆34Updated 3 years ago
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆74Updated 3 weeks ago
• scikit-learn-contrib / scikit-matter
  A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities
  ☆88Updated last week
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆39Updated this week
• lmhale99 / atomman
  Atomistic Manipulation Toolkit
  ☆36Updated 3 months ago
• Materials-Consortia / OPTIMADE
  Specification of a common REST API for access to materials databases
  ☆98Updated 3 weeks ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated last month
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆54Updated last week
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆55Updated 3 months ago
• zincware / ZnDraw
  Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)
  ☆46Updated last week
• pyiron / pyiron_atomistics
  pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
  ☆46Updated this week
• materialsproject / pyrho
  ☆42Updated last week
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• mir-group / flare_pp
  A many-body extension of the FLARE code.
  ☆38Updated 3 years ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆132Updated this week
• materialsproject / emmet
  Be a master builder of databases of material properties. Avoid the Kragle.
  ☆63Updated this week
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆86Updated last week
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆74Updated 3 months ago
• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆34Updated last month
• lanl / hippynn
  python library for atomistic machine learning
  ☆89Updated last month