This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational materials science
☆17Jun 5, 2023Updated 2 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:
- ☆23Jan 5, 2026Updated 3 months ago
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated last year
- NequIP extension package that adapts the Allegro equivariant GNN architecture to predict the electric response of materials☆37Mar 19, 2026Updated last month
- Tutorial to learn basic features of atomate2☆15Sep 17, 2024Updated last year
- A pymatgen addon for parsing Quantum ESPRESSO files☆32Nov 30, 2024Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 5 months ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆14Jan 23, 2026Updated 3 months ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆25Apr 19, 2026Updated last week
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.…☆12Dec 26, 2022Updated 3 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- Tools for machine learnt interatomic potentials☆44Updated this week
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆11Sep 16, 2024Updated last year
- Distributed representations of atoms, inspired by the Skip-gram model☆28Jul 16, 2023Updated 2 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Sep 28, 2020Updated 5 years ago
- Cross-platform Optimizer for ML Interatomic Potentials☆24Aug 31, 2025Updated 7 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated 2 months ago
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆93Apr 1, 2026Updated 3 weeks ago
- ☆108Feb 23, 2026Updated 2 months ago
- Generate symmetrized force constants☆27Updated this week
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆16Dec 19, 2025Updated 4 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆48Updated this week
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 4 months ago
- A python library for calculating materials properties from the PES☆138Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆83Apr 15, 2026Updated 2 weeks ago
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago
- Compute neighbor lists for atomistic systems☆78Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆145Updated this week
- Analyse molecular dynamics simulations of solid-state ion transport by assigning mobile ions to discrete sites☆18Mar 27, 2026Updated last month
- ☆10Sep 26, 2025Updated 7 months ago
- 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.
- Tools for Phono(3)py power users.☆37Oct 23, 2023Updated 2 years ago
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆49Apr 21, 2026Updated last week
- The core of the SEAMM environment and graphical interface.☆17Mar 19, 2026Updated last month
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Aug 24, 2025Updated 8 months ago
- Defect analysis modules for pymatgen☆63Apr 20, 2026Updated last week