jobflow is a library for writing computational workflows.
☆118Updated this week
Alternatives and similar repositories for jobflow
Users that are interested in jobflow are comparing it to the libraries listed below
Sorting:
- atomate2 is a library of computational materials science workflows☆283Updated this week
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆37Updated this week
- Compute neighbor lists for atomistic systems☆74Feb 23, 2026Updated last week
- A python library for calculating materials properties from the PES☆131Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆90Updated this week
- Building blocks for scientific data pipelines☆43Feb 23, 2026Updated last week
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆247Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆137Updated this week
- A simple, robust and flexible just-in-time job management framework in Python.☆175Feb 2, 2026Updated 3 weeks ago
- This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful u…☆83Feb 18, 2026Updated last week
- Torch-native, batchable, atomistic simulations.☆421Updated this week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆226Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Feb 15, 2026Updated 2 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆56Feb 23, 2026Updated last week
- Defect analysis modules for pymatgen☆61Updated this week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆365Feb 19, 2026Updated last week
- Atomistic machine learning models you can use everywhere for everything☆34Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆212Feb 14, 2026Updated 2 weeks ago
- Tools for machine learnt interatomic potentials☆44Feb 21, 2026Updated last week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Jan 28, 2026Updated last month
- ☆17Mar 24, 2025Updated 11 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆50Updated this week
- A toolkit for visualizations in materials informatics.☆299Updated this week
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated last week
- ☆12Jan 14, 2026Updated last month
- scalable molecular simulation☆140Oct 13, 2025Updated 4 months ago
- Statistical Mechanics on Lattices☆92Feb 14, 2026Updated 2 weeks ago
- Library for Crystal Symmetry in Rust☆69Feb 23, 2026Updated last week
- Software for evaluating pareto-optimal synthesis pathways☆24Jun 10, 2024Updated last year
- Be a master builder of databases of material properties. Avoid the Kragle.☆65Updated this week
- A code to generate atomic structure with symmetry☆360Feb 20, 2026Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆84Dec 17, 2025Updated 2 months ago
- Heavyweight plotting tools for ab initio calculations☆243May 7, 2025Updated 9 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆239Feb 19, 2026Updated last week
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆94Updated this week
- A foundational potential energy dataset for materials☆51Feb 2, 2026Updated 3 weeks ago
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆260Jul 18, 2024Updated last year