materialsproject / jobflowLinks
jobflow is a library for writing computational workflows.
☆116Updated last week
Alternatives and similar repositories for jobflow
Users that are interested in jobflow are comparing it to the libraries listed below
Sorting:
- Building blocks for scientific data pipelines☆43Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated last week
- Library for Crystal Symmetry in Rust☆69Updated this week
- Be a master builder of databases of material properties. Avoid the Kragle.☆63Updated this week
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆48Updated this week
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆55Updated last week
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆90Updated this week
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆52Updated this week
- A scalable and versatile library to generate representations for atomic-scale learning☆83Updated 2 years ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆47Updated this week
- ☆42Updated this week
- Library first implementation of the D3 dispersion correction☆77Updated 4 months ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆46Updated last week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆108Updated last week
- Specification of a common REST API for access to materials databases☆98Updated 3 weeks ago
- ase interface for Quantum Espresso☆22Updated 4 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last month
- Computing representations for atomistic machine learning☆74Updated last week
- Defect analysis modules for pymatgen☆61Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆55Updated last week
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆89Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated this week
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆35Updated 3 years ago
- A many-body extension of the FLARE code.☆38Updated 3 years ago
- Python tool to manipulate Gaussian cube files☆49Updated 2 years ago
- AiiDA tutorials web site☆24Updated 3 months ago
- python library for atomistic machine learning☆89Updated last week
- A Python library and command line interface for automated free energy calculations☆86Updated 3 weeks ago
- Compute neighbor lists for atomistic systems☆70Updated last week
- An ecosystem for digital reticular chemistry☆52Updated last year