openff-toolkit
Force field development tool
A Python toolkit for developing and applying molecular mechanics force fields using direct chemical perception and statistical parameterization methods.
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
321 stars
36 watching
93 forks
Language: Python
last commit: about 1 month ago
Linked from 1 awesome list
amberchemical-environment-perceptionforce-fieldsforcefieldforcefield-parameterizationmolecular-dynamicsmolecular-mechanicsnsf-grant-che-1738979open-force-field-consortiumopenmmsmirnoff-force-field
lmmentel/awesome-python-chemistryRelated projects:
| Repository | Description | Stars |
|---|---|---|
 paduagroup/fftool | A tool to build force field input files for molecular simulation | 151 |
 parmed/parmed | A package for creating and manipulating molecular systems using classical force fields. | 400 |
 learningmatter-mit/neuralforcefield | A software framework for training and evaluating neural networks for force fields in materials science | 248 |
 brackeys/force-field | A tutorial project demonstrating how to create a Force Field effect in Unity using Shader Graph and C#. | 94 |
 openstef/openstef | A package designed to automate machine learning pipelines for short-term energy forecasting using Python. | 94 |
 openentrance/openentrance | Provides definitions and tools for common terms in low-carbon transition pathways modeling | 30 |
 opensimulationinterface/open-simulation-interface | A protocol buffer-based interface for simulating environmental perception in autonomous driving systems | 276 |
 jackie840129/fedfr | An open-source software framework for jointly optimizing face recognition models in federated learning settings. | 14 |
 strfry/opennfb | A software for providing neurofeedback to programmers through real-time data visualization and feedback | 58 |
 i3visio/osrframework | A set of libraries and tools for performing online research using natural language processing and data extraction techniques | 937 |
 mmatl/urdfpy | A Python library for loading and manipulating 3D models in URDF format | 253 |
 choderalab/openmmtools | A toolkit providing tools and methods for simulating molecular systems using the OpenMM engine | 255 |
 iffix/machin | An open-source reinforcement learning library for PyTorch, providing a simple and clear implementation of various algorithms. | 402 |
 open-mmlab/mmhuman3d | Provides a modular framework and tools for working with 3D human parametric models in computer vision and graphics | 1,253 |
 openelectrophy/openelectrophy | A software framework for analyzing electrophysiological recordings, including spike sorting and data visualization. | 31 |