Alternatives and similar repositories for jobflow:

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

• bjmorgan / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆65Updated 3 weeks ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆80Updated last year
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆86Updated 2 weeks ago
• Materials-Consortia / OPTIMADE
  Specification of a common REST API for access to materials databases
  ☆86Updated last month
• aiidateam / aiida-common-workflows
  A repository for the implementation of common workflow interfaces across materials-science codes and plugins
  ☆53Updated 5 months ago
• materialsproject / maggma
  Building blocks for scientific data pipelines
  ☆39Updated last week
• lmmentel / ase-espresso
  ase interface for Quantum Espresso
  ☆22Updated 4 years ago
• mir-group / flare_pp
  A many-body extension of the FLARE code.
  ☆36Updated 3 years ago
• aiidateam / aiida-submission-controller
  Some classes to help managing large number of submissions, while controlling the maximum number of submissions running at any given time
  ☆9Updated 3 months ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆75Updated this week
• materialsproject / emmet
  Be a master builder of databases of material properties. Avoid the Kragle.
  ☆59Updated last week
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆64Updated 2 weeks ago
• CederGroupHub / smol
  Statistical Mechanics on Lattices
  ☆78Updated 3 weeks ago
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆48Updated this week
• pyiron / pyiron_atomistics
  pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
  ☆45Updated last week
• aiidateam / aiida-tutorials
  AiiDA tutorials web site
  ☆24Updated 7 months ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆76Updated last week
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆117Updated 2 years ago
• lmhale99 / atomman
  Atomistic Manipulation Toolkit
  ☆36Updated 3 weeks ago
• metatensor / metatensor
  Self-describing sparse tensor data format for atomistic machine learning and beyond
  ☆66Updated last week
• nomad-coe / electronic-parsers
  ☆20Updated 2 weeks ago
• spglib / moyo
  Library for Crystal Symmetry in Rust
  ☆48Updated this week
• chrisjsewell / ase-notebook
  Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
  ☆30Updated 2 years ago
• libAtoms / workflow
  python workflow toolkit
  ☆38Updated 2 months ago
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆92Updated 9 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆36Updated last week
• osscar-org / jupyterlab-mol-visualizer
  A JupyterLab launcher extension to view the molecular orbitals.
  ☆16Updated 7 months ago
• openforcefield / openff-interchange
  A project (and object) for storing, manipulating, and converting molecular mechanics data.
  ☆75Updated this week
• zincware / ZnDraw
  Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)
  ☆41Updated last week
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆77Updated 2 weeks ago