☆17May 29, 2024Updated last year
Alternatives and similar repositories for qeschema
Users that are interested in qeschema are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆20Aug 10, 2023Updated 2 years ago
- Python tools for Quantum ESPRESSO☆42May 16, 2026Updated last week
- A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code☆24May 8, 2026Updated 2 weeks ago
- JDFTx: software for joint density functional theory☆101Apr 23, 2026Updated last month
- Full data of our published papers☆12Oct 11, 2018Updated 7 years ago
- 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.
- The official AiiDA plugin for Quantum ESPRESSO☆81May 13, 2026Updated last week
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆24Dec 19, 2023Updated 2 years ago
- Advanced tool for Wannier interpolation and integration of k-space integrals☆117Apr 22, 2026Updated last month
- Pseudopotential converter from upf to psp8☆11Jan 25, 2023Updated 3 years ago
- ase interface for Quantum Espresso☆69Feb 22, 2020Updated 6 years ago
- The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials☆34May 14, 2026Updated last week
- Automated DFT Input File Generator using wxDragon☆15Sep 21, 2023Updated 2 years ago
- A collection of codes to compute dynamics and response quantities from Wannier90 output☆16Oct 20, 2025Updated 7 months ago
- AiiDAlab App for Quantum ESPRESSO☆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.
- Python input file generators for Avogadro 2☆16Apr 1, 2026Updated last month
- Workflow for CONNectivity preserving Geometry Optimization☆11Sep 2, 2021Updated 4 years ago
- An AiiDA plugin for dynamically defining workflows using Python functions☆18Jun 10, 2022Updated 3 years ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆19Apr 23, 2026Updated last month
- A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO☆18Feb 23, 2026Updated 3 months ago
- QMCPACK Users Workshop 2019☆13May 24, 2019Updated 7 years ago
- Repository to host supporting information and code samples for Accelerated DFT☆38Apr 29, 2025Updated last year
- GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN☆66Jan 29, 2020Updated 6 years ago
- ComDMFT is an ab initio code for simulating correlated quantum materials with crystalline symmetry. It combines the LQSGW code's DFT or …☆35Dec 7, 2023Updated 2 years ago
- 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.
- Recipes for software stacks on Alps vClusters.☆15Updated this week
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 3 weeks ago
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆40Updated this week
- AC 209 Data Science Final project - A data driven, Quantum Mechanical understanding of Chemistry AKA Trying to make sense of 134k quantum…☆18Jun 23, 2015Updated 10 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆17May 10, 2026Updated 2 weeks ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆57Jan 9, 2026Updated 4 months ago
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆25Oct 27, 2023Updated 2 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Apr 27, 2026Updated 3 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.
- A set of ipython and c++ tutorials☆23Mar 12, 2026Updated 2 months ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- Reusable DFT Grids for the Masses☆19Feb 6, 2026Updated 3 months ago
- The official repository for the AiiDA code☆564May 16, 2026Updated last week
- Non-covalent index plots in molecular systems.☆20Sep 6, 2017Updated 8 years ago
- Defect structure-searching employing chemically-guided bond distortions☆123May 11, 2026Updated last week
- Python framework for generating and validating pseudo potentials☆52Nov 8, 2023Updated 2 years ago