Up-scale python functions for high-performance computing (HPC)
☆73May 18, 2026Updated this week
Alternatives and similar repositories for executorlib
Users that are interested in executorlib are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tristan-MP v2 [public]☆20Dec 29, 2024Updated last year
- Core components of the pyiron integrated development environment (IDE) for computational materials science☆26Updated this week
- Graph-and-node based workflows☆23Updated this week
- Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.☆34Updated this week
- A general parser for VASP☆15Updated this week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- 🏛- Library used to access and handle the Dataverse installation DaRUS of the University of Stuttgart.☆10Jul 18, 2022Updated 3 years ago
- python library for atomistic machine learning☆98Mar 4, 2026Updated 2 months ago
- a python library for cheminformatics and machine learning☆17Apr 27, 2026Updated 3 weeks ago
- Header-only C++-Library for grid file I/O☆22Jan 29, 2026Updated 3 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated 2 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆38Updated this week
- A RL framework for Crystal Structure Generation using GRPO☆44May 14, 2026Updated last week
- ☆33Updated this week
- The architector python package - for 3D metal complex design. C22085☆87Feb 14, 2026Updated 3 months ago
- 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.
- Minimum-strain symmetrization of Bravais lattices☆18May 14, 2020Updated 6 years ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆41May 6, 2026Updated 2 weeks ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Aug 12, 2024Updated last year
- pyiron - an integrated development environment (IDE) for computational materials science.☆452Oct 13, 2025Updated 7 months ago
- Library for Crystal Symmetry in Rust☆73Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58May 13, 2026Updated last week
- ☆40May 8, 2026Updated 2 weeks ago
- Material of the seminar "Julia for Materials Modelling"☆30Jun 23, 2023Updated 2 years ago
- jobflow is a library for writing computational workflows.☆120May 12, 2026Updated last week
- 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.
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43Mar 14, 2026Updated 2 months ago
- Homepage of SSE lecture at University of Stuttgart☆21Oct 23, 2025Updated 7 months ago
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago
- This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful u…☆84Updated this week
- A 22.9 million carbon atom dataset☆16Mar 7, 2023Updated 3 years ago
- soliDMFT allows to perform charge self-consistent DFT+DMFT calculations by utilizing the triqs library and VASP.☆15Jul 26, 2022Updated 3 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆80May 13, 2026Updated last week
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆86Jul 14, 2025Updated 10 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 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.
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆24Dec 8, 2020Updated 5 years ago
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆94May 3, 2026Updated 2 weeks ago
- ☆310Mar 22, 2026Updated 2 months ago
- Read and write simple Python objects using HDF5☆21Apr 27, 2026Updated 3 weeks ago
- Python package for efficient analysis of HILLS files generated by Plumed metadynamics simulations. Inspired by the Metadynminer package f…☆21Feb 2, 2026Updated 3 months ago
- Python module for drawing and rendering beautiful atoms and molecules using Blender.☆191Dec 9, 2025Updated 5 months ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆262May 15, 2026Updated last week