openforcefield / openff-interchangeLinks
A project (and object) for storing, manipulating, and converting molecular mechanics data.
☆85Updated last week
Alternatives and similar repositories for openff-interchange
Users that are interested in openff-interchange are comparing it to the libraries listed below
Sorting:
- Physical validation of molecular simulations☆57Updated 2 months ago
- ☆61Updated 5 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- Flexible storage of chemical topology for molecular simulation☆67Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated last month
- An open source Python framework for transition interface and path sampling calculations.☆115Updated 2 weeks ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆97Updated last week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆57Updated last week
- ORCA Python Interface☆105Updated 3 weeks ago
- MDAnalysis wrapper around Packmol☆35Updated 2 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 4 years ago
- OpenMM plugin to interface with PLUMED☆72Updated last month
- High level API for using machine learning models in OpenMM simulations☆135Updated last week
- A package for atom-typing as well as applying and disseminating forcefields☆138Updated this week
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated last year
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated 2 years ago
- Package for consistent reporting of relative free energy results☆40Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆111Updated last week
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆120Updated 4 months ago
- MLP training for molecular systems☆55Updated 2 weeks ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- core data models of the Open Free Energy ecosystem☆40Updated last week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆71Updated this week
- code for single-ended and double-ended molecular GSM☆64Updated 3 weeks ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated 2 weeks ago
- Python Library for Automating Molecular Simulations☆86Updated this week
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- ☆78Updated last year
- Quick Reaction Coordinate using Python☆39Updated last year