aiidateam / aiida-common-workflowsLinks
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
☆54Updated 10 months ago
Alternatives and similar repositories for aiida-common-workflows
Users that are interested in aiida-common-workflows are comparing it to the libraries listed below
Sorting:
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆38Updated 7 months ago
- A plugin to AiiDA for running simulations with VASP☆56Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- Defect analysis modules for pymatgen☆56Updated last week
- A for finding optimized SQS structures tool written in C++☆50Updated last week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆67Updated 2 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 4 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last month
- Grand canonical optimization of grain boundary phases.☆27Updated 4 months ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆104Updated last month
- A Python library and command line interface for automated free energy calculations☆82Updated 2 weeks ago
- Band structure unfolding made easy!☆57Updated last month
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆90Updated 3 weeks ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆26Updated 2 years ago
- AiiDA tutorials web site☆24Updated this week
- Python library written in C++ for calculation of local atomic structural environment☆67Updated last year
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Updated 2 months ago
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆51Updated last month
- Derivative structure enumeration library☆78Updated 10 months ago
- ☆69Updated 2 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆81Updated 4 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 7 months ago
- ☆94Updated 10 months ago
- Statistical Mechanics on Lattices☆88Updated last week