atomate2
Workflow automation library
Automates complex materials science workflows using simple Python functions
atomate2 is a library of computational materials science workflows
169 stars
11 watching
99 forks
Language: Python
last commit: almost 2 years agoLinked from 1 awesome list
automationdfthigh-throughputmaterials-sciencevasp
lmmentel/awesome-python-chemistryRelated projects:
| Repository | Description | Stars |
|---|---|---|
 deqitang/pymatflow | Automates preparation and submission of DFT calculations for materials science simulations | 6 |
 drorlab/atom3d | Enables machine learning on three-dimensional molecular structure by providing tools and datasets for working with 3D molecular data | 303 |
 atomsdevs/atoms | A tool to manage Linux environments through a graphical interface. | 415 |
| materialsproject/emmet | A framework for building and managing material properties databases | 55 |
 materialsvirtuallab/maml | A toolkit for machine learning in materials science, enabling the development of predictive models and simulations. | 376 |
 scm-nv/qmflows | Automates tasks in computational chemistry simulations | 45 |
| materialsproject/matbench | Provides tools and resources for testing machine learning performance on materials science data | 132 |
| scm-nv/plams | A toolkit for automating molecular simulation workflows and post-processing computational chemistry calculations. | 67 |
 whynot63/abinator | A Python wrapper for Solidity ABI specifications in a dataclass-like format | 0 |
 materialsintelligence/mat2vec | Unsupervised word embeddings capture latent knowledge from materials science literature | 624 |
 atomistic-machine-learning/schnetpack | A toolbox for training and applying deep neural networks to predict atomistic properties of molecules and materials | 795 |
| materialsproject/fireworks | A workflow management system designed to manage and execute high-throughput calculations in materials science applications. | 367 |
 agnostiqhq/covalent | A Python library for orchestrating machine-learning and high-performance computing workflows in heterogeneous environments | 785 |
 argonne-lcf/balsam | A platform for automating high-throughput workflows across heterogeneous resources in HPC environments. | 77 |
 nvidia/earth2studio | A Python-based framework for building and deploying AI-driven weather and climate workflows | 116 |