A simple, robust and flexible just-in-time job management framework in Python.
☆175Feb 2, 2026Updated last month
Alternatives and similar repositories for custodian
Users that are interested in custodian are comparing it to the libraries listed below
Sorting:
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆260Jul 18, 2024Updated last year
- The Fireworks Workflow Management Repo.☆423Dec 5, 2025Updated 2 months ago
- Be a master builder of databases of material properties. Avoid the Kragle.☆65Updated this week
- atomate2 is a library of computational materials science workflows☆283Updated this week
- ☆17Mar 24, 2025Updated 11 months ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆247Feb 23, 2026Updated last week
- Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support f…☆1,816Updated this week
- jobflow is a library for writing computational workflows.☆118Feb 24, 2026Updated last week
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆51Feb 2, 2026Updated last month
- Heavyweight plotting tools for ab initio calculations☆243May 7, 2025Updated 9 months ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆114Updated this week
- A code to generate atomic structure with symmetry☆360Feb 20, 2026Updated last week
- Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.☆192Updated this week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Apr 8, 2024Updated last year
- 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
- C library for finding and handling crystal symmetries☆357Dec 28, 2025Updated 2 months ago
- Specification of a common REST API for access to materials databases☆103Feb 6, 2026Updated 3 weeks ago
- pyiron - an integrated development environment (IDE) for computational materials science.☆439Oct 13, 2025Updated 4 months ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆154Jan 31, 2026Updated last month
- A python library for calculating materials properties from the PES☆131Feb 23, 2026Updated last week
- New API client for the Materials Project☆161Updated this week
- Building blocks for scientific data pipelines☆43Feb 23, 2026Updated last week
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆274Feb 2, 2026Updated last month
- A toolkit for visualizations in materials informatics.☆300Updated this week
- 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
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆92Feb 23, 2026Updated last week
- ☆73May 4, 2023Updated 2 years ago
- ☆28Nov 4, 2024Updated last year
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆13Jan 23, 2026Updated last month
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆365Feb 19, 2026Updated last week
- Active Learning for Machine Learning Potentials☆66Feb 3, 2026Updated 3 weeks ago
- Derivative structure enumeration library☆81Nov 16, 2024Updated last year
- Electronic transport properties from first-principles calculations☆158Feb 23, 2026Updated last week
- Graph deep learning library for materials☆510Updated this week
- A simulation package of phonon-phonon interaction related properties☆157Updated this week
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆77Feb 3, 2024Updated 2 years ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆383Jan 30, 2026Updated last month
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆58Sep 25, 2023Updated 2 years ago
- Create atomistic structures with ASE, rdkit and packmol☆24Feb 23, 2026Updated last week