aiidateam / aiida-registryLinks
Find plugins for AiiDA
☆18Updated this week
Alternatives and similar repositories for aiida-registry
Users that are interested in aiida-registry are comparing it to the libraries listed below
Sorting:
- An AiiDA plugin for dynamically defining workflows using Python functions☆17Updated 3 years ago
- ☆20Updated last month
- jobflow is a library for writing computational workflows.☆104Updated last week
- interacting Dynamic Electrons Approach☆27Updated 3 weeks ago
- The official AiiDA plugin for Quantum ESPRESSO☆65Updated this week
- A simple cube file viewer based on pythreejs☆24Updated last year
- Public releases of the NeuralIL differentiable neural-network force field☆13Updated 10 months ago
- AiiDA tutorials web site☆24Updated 10 months ago
- Fast computation of a gaussian and its derivative on a grid.☆30Updated last month
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆20Updated 5 months ago
- TREX I/O library☆54Updated this week
- optking: A molecular geometry optimization program☆23Updated 5 months ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆54Updated 8 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- Specification of a common REST API for access to materials databases☆91Updated last week
- Post-processing toolkit for electronic structure calculations☆17Updated last month
- Modular computation tool chain library☆19Updated last month
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 2 years ago
- Numerical integration grid for molecules.☆50Updated 9 months ago
- Library for Crystal Symmetry in Rust☆52Updated this week
- A scalable and versatile library to generate representations for atomic-scale learning☆81Updated last year
- polygon (ring network) discovery from XYZ files☆10Updated 9 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆33Updated this week
- Many-body dispersion library☆55Updated 9 months ago
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆51Updated this week
- Resources for teaching quantum chemistry courses in Bonn☆41Updated last month
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.☆16Updated 3 months ago
- plug-n-play black box optimizer for high-throughput computing☆50Updated 2 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆37Updated last month
- Library for Bayesian error estimation functionals for use in density functional theory codes☆24Updated 2 years ago