Skip to content
#

task-forcefield

Star

Here are 8 public repositories matching this topic...

Language: All
Filter by language
All 8 Python 7 Rich Text Format 1

Scindices / openforcefield--openff-toolkit

Star 0

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

status-active lang-python domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda method-physics domain-molecular-simulation role-toolkit scope-suite task-parameterization ecosystem-rdkit task-forcefield ecosystem-openff
  • Updated Jul 27, 2026
  • Python

Scindices / openforcefield--openff-bespokefit

Star 0

Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.

status-active role-library lang-python interface-cli domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused method-physics domain-molecular-simulation task-parameterization task-forcefield ecosystem-openff
  • Updated Jul 6, 2026
  • Python

Scindices / choderalab--espaloma

Star 0

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

entity-graph status-active lang-python interface-cli method-deep-learning role-framework domain-cheminformatics entity-small-molecule interface-api status-published status-packaged-conda domain-molecular-simulation scope-swissknife task-forcefield ecosystem-openmm task-charge-assignment method-geometric-learning task-ml-potential
  • Updated Apr 16, 2026
  • Python

Add this topic to your repo

To associate your repository with the task-forcefield topic, visit your repo's landing page and select "manage topics."

Learn more