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 last year
- Library for Crystal Symmetry in Rust☆84Updated this week
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆18Jun 5, 2023Updated 3 years ago
- Threaded implementation of grid-based Bader charge analysis.☆18Oct 19, 2023Updated 3 years ago
- Pymatgen Core☆29Updated 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.
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆43Updated this week
- ☆18Feb 26, 2026Updated 7 months ago
- ☆10Sep 26, 2025Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆163Updated this week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 8 months ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆16Aug 14, 2026Updated 2 months ago
- Allegro-pol extends the Allegro architecture to model the electric response of materials☆41May 30, 2026Updated 4 months ago
- Data Science for Materials - Collection of Open Educational Resources☆17Jun 18, 2025Updated last year
- ☆63Sep 16, 2026Updated last month
- 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.
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆34Sep 11, 2026Updated last month
- Python package to simulate differential absorption spectra of crystals from first principles☆34Dec 21, 2025Updated 10 months ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆38Nov 2, 2021Updated 4 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆19Dec 18, 2022Updated 3 years ago
- ☆21Jul 3, 2026Updated 3 months ago
- ☆12Sep 21, 2026Updated last month
- jax/flax training infrastructure☆16Oct 2, 2026Updated 2 weeks ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆285Updated this week
- A python library for calculating materials properties from the PES☆157Oct 8, 2026Updated 2 weeks ago
- 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.
- Calculation of vibrational spectra with quantum nuclear motion☆14Sep 18, 2024Updated 2 years ago
- Uncertainty Quantification for Materials Property Prediction: a Benchmark Study☆17Aug 19, 2024Updated 2 years ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆414Sep 15, 2026Updated last month
- Statistical Mechanics on Lattices☆100Updated this week
- 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☆131Updated 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 8 months ago
- Python package to analyse the structural dynamics of perovskites☆57Aug 15, 2026Updated 2 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆106Updated this week
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆27Aug 27, 2026Updated last month
- ☆39Oct 11, 2026Updated last week
- QUASAR is an autonomous system for end-to-end scientific discovery, integrating LLMs with simulation tools to automate workflows across q…☆21May 26, 2026Updated 4 months ago
- ☆14Nov 16, 2022Updated 3 years ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆31Jun 28, 2026Updated 3 months ago
- A tool for finding optimized SQS structures tool written in C++☆80Updated this week
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆51Oct 12, 2026Updated last week