Systematic force field optimization.
☆158Mar 17, 2026Updated this week
Alternatives and similar repositories for forcebalance
Users that are interested in forcebalance are comparing it to the libraries listed below
Sorting:
- Automated tools for submitting molecules to QCFractal☆27Feb 23, 2026Updated 3 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆74Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆106Jul 5, 2024Updated last year
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆385Mar 13, 2026Updated last week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆89Updated this week
- Dihedral scanner with wavefront propagation☆35May 3, 2025Updated 10 months ago
- Optimize classical force field parameters against reference data☆10Mar 13, 2026Updated last week
- Force fields produced by the Open Force Field Initiative☆180Mar 4, 2026Updated 2 weeks ago
- A package for atom-typing as well as applying and disseminating forcefields☆141Updated this week
- Parameter/topology editor and molecular simulator☆449Jan 12, 2026Updated 2 months ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆201Mar 13, 2026Updated last week
- OpenFF NAGL☆19Feb 10, 2026Updated last month
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated last month
- An automated framework for generating optimized partial charges for molecules☆40Feb 18, 2026Updated last month
- Geometry optimization code that includes the TRIC coordinate system☆204Updated this week
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Jan 12, 2026Updated 2 months ago
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Aug 8, 2017Updated 8 years ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆316Jan 7, 2026Updated 2 months ago
- High level API for using machine learning models in OpenMM simulations☆150Mar 10, 2026Updated last week
- A Python code to quickly derive ab initio parameterized force fields.☆44Nov 7, 2023Updated 2 years ago
- Converts an xyz file to an RDKit mol object☆298Jan 22, 2025Updated last year
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆295Feb 12, 2026Updated last month
- A distributed compute and database platform for quantum chemistry.☆159Mar 13, 2026Updated last week
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,817Mar 12, 2026Updated last week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated this week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆267Feb 10, 2026Updated last month
- ☆61Jul 10, 2025Updated 8 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 8 months ago
- the simple alchemistry library☆235Jan 23, 2026Updated last month
- Experiments with expanded ensembles to explore chemical space☆199Oct 28, 2025Updated 4 months ago
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this week
- Repository for Chemical Perception Sampling Tools☆21Aug 13, 2024Updated last year
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 2 years ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆452Dec 15, 2025Updated 3 months ago
- core data models of the Open Free Energy ecosystem☆40Updated this week
- ☆11Apr 16, 2021Updated 4 years ago
- A hierarchical, component based molecule builder☆210Updated this week
- Package for consistent reporting of relative free energy results☆42Mar 2, 2026Updated 2 weeks ago