Modulated automation of cluster expansion based on atomate2 and Jobflow
☆12Aug 3, 2026Updated last week
Alternatives and similar repositories for WFacer
Users that are interested in WFacer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆19Aug 3, 2026Updated last week
- Statistical Mechanics on Lattices☆99Aug 3, 2026Updated last week
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆14Feb 23, 2026Updated 5 months ago
- ☆18Mar 24, 2025Updated last year
- ☆18Jul 29, 2024Updated 2 years ago
- ☆16Nov 29, 2023Updated 2 years ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆22Jun 6, 2024Updated 2 years ago
- Active Learning for Machine Learning Potentials☆70Jun 20, 2026Updated last month
- Python package to analyse the structural dynamics of perovskites☆57Jul 20, 2026Updated 3 weeks ago
- Defect analysis modules for pymatgen☆66Aug 3, 2026Updated last week
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆22Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆32Nov 4, 2024Updated last year
- Jupyter Book source files for 2022 MSD summer research internship.☆14Jul 10, 2023Updated 3 years ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- Tutorial to learn basic features of atomate2☆15Sep 17, 2024Updated last year
- Create new MOFs by combining generative AI and simulation on HPC☆29May 30, 2026Updated 2 months ago
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 3 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated last month
- ☆11Sep 16, 2024Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆40Updated this week
- TDEP Tutorials☆38Jun 1, 2025Updated last year
- jobflow is a library for writing computational workflows.☆124Jul 20, 2026Updated 3 weeks ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- Pymatgen Core☆24Updated this week
- An overview of literature that discusses the use of machine learning for atomistic simulations☆44Apr 11, 2023Updated 3 years ago
- Library for computing anisotropy extension to SOAP descriptors☆11Updated this week
- ☆10Sep 26, 2025Updated 10 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆45Oct 8, 2024Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Python package to interact with high-dimensional representations of the chemical elements☆52Aug 1, 2026Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆88Jul 13, 2026Updated 3 weeks ago
- Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.☆35Aug 3, 2026Updated last week
- A lightweight python package for reading and writing VASP ML_AB files☆46Feb 24, 2025Updated last year
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 6 years ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆24Apr 19, 2020Updated 6 years ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆16Updated this week