Systematic force field optimization.
☆165Jun 5, 2026Updated 2 months ago
Alternatives and similar repositories for forcebalance
Users that are interested in forcebalance are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automated tools for submitting molecules to QCFractal☆27Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆85Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆107Jul 5, 2024Updated 2 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆410Aug 18, 2026Updated last week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Dihedral scanner with wavefront propagation☆37May 3, 2025Updated last year
- Optimize classical force field parameters against reference data☆12Aug 10, 2026Updated 2 weeks ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 19, 2026Updated last week
- A package for atom-typing as well as applying and disseminating forcefields☆147Updated this week
- Parameter/topology editor and molecular simulator☆453Jul 1, 2026Updated last month
- Force fields produced by the Open Force Field Initiative☆190Jul 6, 2026Updated last month
- Quantum chemistry program executor and IO standardizer (QCSchema).☆208Aug 18, 2026Updated last week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆26Jul 17, 2026Updated last month
- Geometry optimization code that includes the TRIC coordinate system☆228Jul 19, 2026Updated last month
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- An automated framework for generating optimized partial charges for molecules☆40Aug 10, 2026Updated 2 weeks ago
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Aug 8, 2017Updated 9 years ago
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated this week
- OpenFF NAGL☆22Aug 23, 2026Updated last week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆339Updated this week
- Converts an xyz file to an RDKit mol object☆303Jan 22, 2025Updated last year
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆315Feb 12, 2026Updated 6 months ago
- A Python code to quickly derive ab initio parameterized force fields.☆43Nov 7, 2023Updated 2 years ago
- High level API for using machine learning models in OpenMM simulations☆180Updated this week
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- A distributed compute and database platform for quantum chemistry.☆168Aug 17, 2026Updated last week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆60Aug 24, 2026Updated last week
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 4 months ago
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,961Updated this week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆278Apr 16, 2026Updated 4 months ago
- ☆63Jul 10, 2025Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆23Jun 30, 2025Updated last year
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 10 months ago
- the simple alchemistry library☆245Jun 1, 2026Updated 2 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this week
- Repository for Chemical Perception Sampling Tools☆24Aug 13, 2024Updated 2 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated 2 years ago
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 3 years ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆461Dec 15, 2025Updated 8 months ago
- ☆12Apr 16, 2021Updated 5 years ago