This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science
☆18Jun 5, 2023Updated 3 years ago
Alternatives and similar repositories for Advanced_Jobflow_Tutorial
Users that are interested in Advanced_Jobflow_Tutorial are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated 2 years ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 9 months ago
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆22Aug 7, 2026Updated 3 weeks ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆16Aug 14, 2026Updated 2 weeks ago
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆19Updated this week
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆40Aug 10, 2026Updated 2 weeks ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- A Benchmarking Framework for Crystal GNNs☆22Jan 3, 2024Updated 2 years ago
- Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.…☆13Dec 26, 2022Updated 3 years ago
- Alchemical machine learning interatomic potentials☆38Nov 8, 2024Updated last year
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 4 months ago
- Python package to analyse the structural dynamics of perovskites☆57Aug 15, 2026Updated 2 weeks ago
- ☆18Feb 26, 2026Updated 6 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆10Sep 26, 2025Updated 11 months ago
- Distributed representations of atoms, inspired by the Skip-gram model☆28Jul 16, 2023Updated 3 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆88Aug 10, 2026Updated 2 weeks ago
- Allegro-pol extends the Allegro architecture to model the electric response of materials☆41May 30, 2026Updated 3 months ago
- ☆25Jan 5, 2026Updated 7 months ago
- Tutorial to learn basic features of atomate2☆15Sep 17, 2024Updated last year
- ☆18Mar 24, 2025Updated last year
- ☆112Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆158Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Library for Crystal Symmetry in Rust☆77Updated this week
- 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
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆17Dec 19, 2025Updated 8 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆30Updated this week
- Tools for machine learnt interatomic potentials☆51Updated this week
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 8 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- jobflow is a library for writing computational workflows.☆127Aug 17, 2026Updated last week
- CGCNN with personal modifications for defect calculations☆15Jan 19, 2024Updated 2 years ago
- 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.
- Defect analysis modules for pymatgen☆66Updated this week
- Generate symmetrized force constants☆30Updated this week
- A pymatgen addon for parsing Quantum ESPRESSO files☆34Nov 30, 2024Updated last year
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆21Nov 28, 2023Updated 2 years ago
- Phonons from ML force fields☆24Mar 22, 2026Updated 5 months ago
- ☆18Jul 29, 2024Updated 2 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆105Jul 2, 2026Updated last month