A pymatgen addon for parsing Quantum ESPRESSO files
☆34Nov 30, 2024Updated last year
Alternatives and similar repositories for pymatgen-io-espresso
Users that are interested in pymatgen-io-espresso are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 9 months ago
- Library for Crystal Symmetry in Rust☆76Updated this week
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- Pymatgen Core☆22Updated this week
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆40Jul 24, 2026Updated last week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆18Feb 26, 2026Updated 5 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 5 months ago
- ☆10Sep 26, 2025Updated 10 months ago
- Code for automated fitting of machine learned interatomic potentials.☆155Updated this week
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Jun 5, 2023Updated 3 years ago
- Allegro-pol extends the Allegro architecture to model the electric response of materials☆39May 30, 2026Updated 2 months ago
- Data Science for Materials - Collection of Open Educational Resources☆17Jun 18, 2025Updated last year
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆36Nov 2, 2021Updated 4 years ago
- ☆57Updated this week
- 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.
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆33Jul 16, 2026Updated 2 weeks ago
- ☆12Jul 20, 2026Updated last week
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Uncertainty Quantification for Materials Property Prediction: a Benchmark Study☆17Aug 19, 2024Updated last year
- A python library for calculating materials properties from the PES☆149Updated this week
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 5 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆46Feb 24, 2025Updated last year
- Defect structure-searching employing chemically-guided bond distortions☆126Jul 17, 2026Updated 2 weeks ago
- Python package to analyse the structural dynamics of perovskites☆56Jul 20, 2026Updated last 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.
- GRACE models and gracemaker (as implemented in TensorPotential package)☆102Jul 13, 2026Updated 2 weeks ago
- Automation software for calculating anharmonic phonon properties☆27Jul 3, 2026Updated 3 weeks ago
- A tool for finding optimized SQS structures tool written in C++☆74Updated this week
- ☆13Nov 16, 2022Updated 3 years ago
- QUASAR is an autonomous system for end-to-end scientific discovery, integrating LLMs with simulation tools to automate workflows across q…☆18May 26, 2026Updated 2 months ago
- jobflow is a library for writing computational workflows.☆124Jul 20, 2026Updated last week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆31Jun 28, 2026Updated last month
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- ☆16Apr 22, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Chemical intuition for surface science in a package.☆63May 8, 2026Updated 2 months ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆394Feb 19, 2026Updated 5 months ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆16May 15, 2026Updated 2 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆29Updated this week
- Compute neighbor lists for atomistic systems☆83Updated this week
- train and use graph-based ML models of potential energy surfaces☆127Jul 13, 2026Updated 2 weeks ago
- A unified package for post-processing optical properties of point defects from first principles calculation.☆11Jul 18, 2026Updated last week