Systematic force field optimization.
☆158Updated this week
Alternatives and similar repositories for forcebalance
Users that are interested in forcebalance are comparing it to the libraries listed below
Sorting:
- 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…☆382Feb 17, 2026Updated last week
- Automated tools for submitting molecules to QCFractal☆27Feb 23, 2026Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Feb 13, 2026Updated 2 weeks ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆88Updated this week
- Dihedral scanner with wavefront propagation☆35May 3, 2025Updated 9 months ago
- Force fields produced by the Open Force Field Initiative☆179Jan 13, 2026Updated last month
- A package for atom-typing as well as applying and disseminating forcefields☆141Updated this week
- Parameter/topology editor and molecular simulator☆448Jan 12, 2026Updated last month
- Geometry optimization code that includes the TRIC coordinate system☆204Feb 1, 2026Updated last month
- Quantum chemistry program executor and IO standardizer (QCSchema).☆201Feb 15, 2026Updated 2 weeks ago
- An automated framework for generating optimized partial charges for molecules☆40Feb 18, 2026Updated last week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆292Feb 12, 2026Updated 2 weeks ago
- High level API for using machine learning models in OpenMM simulations☆149Feb 20, 2026Updated last week
- A distributed compute and database platform for quantum chemistry.☆159Feb 18, 2026Updated last week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆315Jan 7, 2026Updated last month
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated this week
- OpenFF NAGL☆19Feb 10, 2026Updated 2 weeks ago
- Converts an xyz file to an RDKit mol object☆296Jan 22, 2025Updated last year
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Jan 12, 2026Updated last month
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆263Feb 10, 2026Updated 2 weeks ago
- ☆61Jul 10, 2025Updated 7 months ago
- A Python code to quickly derive ab initio parameterized force fields.☆44Nov 7, 2023Updated 2 years ago
- Experiments with expanded ensembles to explore chemical space☆199Oct 28, 2025Updated 4 months ago
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,803Updated this week
- the simple alchemistry library☆234Jan 23, 2026Updated last month
- Repository for Chemical Perception Sampling Tools☆21Aug 13, 2024Updated last year
- 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
- core data models of the Open Free Energy ecosystem☆40Updated this week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated 3 weeks ago
- ☆21Jan 25, 2023Updated 3 years ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆350Jan 6, 2026Updated last month
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 8 months ago
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated 3 weeks ago
- Differentiably evaluate energies using SMIRNOFF force fields☆19Feb 23, 2026Updated last week
- A hierarchical, component based molecule builder☆208Updated this week
- SIMD instructions for faster distance calculations.☆25Oct 13, 2025Updated 4 months ago
- Tinker-HP: High-Performance Massively Parallel Tinker for CPUs & GPUs☆100Jan 26, 2026Updated last month
- IQmol is an open source molecular editor and visualization package☆108Dec 15, 2022Updated 3 years ago