PLAMS
Simulation manager
A toolkit for automating molecular simulation workflows and post-processing computational chemistry calculations.
Python Library for Automating Molecular Simulations
67 stars
11 watching
24 forks
Language: Python
last commit: 9 days ago
Linked from 1 awesome list
lmmentel/awesome-python-chemistryRelated projects:
| Repository | Description | Stars |
|---|---|---|
| scm-nv/qmflows | Automates tasks in computational chemistry simulations | 45 |
 deqitang/pymatflow | Automates preparation and submission of DFT calculations for materials science simulations | 5 |
 simonom/pycham | A Python-based software for simulating aerosol chambers in indoor environments using chemical and microphysical processes | 50 |
 lammps/lammps | A parallel molecular dynamics simulation code designed to efficiently run on multiple computers. | 2,239 |
 ecsim/opem | A Python-based simulation tool for fuel cells using various dynamic and static models to analyze electrochemical processes. | 202 |
 3d-e-chem/3d-e-chem-vm | A virtual machine with pre-installed software and sample data for running 3D-e-Chem workflow simulations. | 16 |
 agnostiqhq/covalent | A Python library for orchestrating machine-learning and high-performance computing workflows in heterogeneous environments | 779 |
 choderalab/openmmtools | A toolkit providing tools and methods for simulating molecular systems using the OpenMM engine | 251 |
 pcmsolver/pcmsolver | An API for the Polarizable Continuum Model used to simulate molecular interactions in a polarized continuum environment. | 33 |
| ecsim/gopem | A graphical user interface for simulating PEM fuel cell systems | 33 |
 immm-sfa/mosartwmpy | A Python translation of a water routing and management model | 20 |
 open-atmos/pysdm | Software package for simulating particle dynamics in atmospheric cloud physics applications | 58 |
 alchemistry/alchemlyb | A Python library providing tools for analyzing data from molecular dynamics simulations | 199 |
 simonmesmith/agentflow | Tools for defining and executing complex workflows powered by large language models. | 280 |
 pipermerriam/py-evm | A Python implementation of the Ethereum Virtual Machine. | 40 |