Optimization of OpenFF parameters using ForceBalance and QCArchive
☆12Jul 26, 2021Updated 4 years ago
Alternatives and similar repositories for openforcefield-forcebalance
Users that are interested in openforcefield-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:
- OpenFF NAGL☆22Updated this week
- Data generation and submission scripts for the QCArchive ecosystem.☆36Jun 16, 2026Updated last month
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- Public FSM implementation with support for ML-based potential energy surfaces☆17Jun 23, 2026Updated last month
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated last month
- 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 Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆45Mar 13, 2023Updated 3 years ago
- Agent-driven molecular optimization over chemical space, using Rowan for property scoring and RDKit for constraint-aware candidate design…☆19Updated this week
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Sep 20, 2021Updated 4 years ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated 2 years ago
- Automated tools for submitting molecules to QCFractal☆26Updated this week
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆23Jun 30, 2025Updated last year
- A short lecture introducing plane-wave DFT methods and DFTK☆13Jun 20, 2022Updated 4 years ago
- Trying to give Julia pytest-like testing abilities☆11Feb 27, 2018Updated 8 years ago
- ☆18Dec 3, 2025Updated 7 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆24May 8, 2026Updated 2 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆81Jul 6, 2026Updated 2 weeks ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Jul 14, 2026Updated last week
- Python package for automated transition metal complex conformer generation☆24Dec 4, 2025Updated 7 months ago
- Dihedral scanner with wavefront propagation☆37May 3, 2025Updated last year
- Parameter Refinement Engine for Smirnoff Training / Optimisation. Train bespoke SMIRNOFF force fields quickly using a machine learning po…☆23Updated this week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆95Updated this week
- Systematic force field optimization.☆164Jun 5, 2026Updated last month
- Solvation Structure and Thermodynamic Mapping☆42Dec 17, 2025Updated 7 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Advanced toolkit for binding free energy calculations☆36Sep 2, 2025Updated 10 months ago
- Jupyter book and content for "Machine Learning for Molecular Dynamics" course☆13Apr 7, 2022Updated 4 years ago
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- Similarity pruning engine for conformational ensembles☆23Apr 28, 2026Updated 2 months ago
- NSU bioinformatics Python course☆13Sep 24, 2024Updated last year
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆401Updated this week
- nimble aligner that will map your reads to the references on a laptop☆11Jun 29, 2017Updated 9 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- core data models of the Open Free Energy ecosystem☆44Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Python client for TeraChem Cloud☆13Jul 16, 2026Updated last week
- A simple numpad PCB☆11May 27, 2019Updated 7 years ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- The Nutmeg machine learning models☆11Jan 23, 2025Updated last year
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆333Jan 7, 2026Updated 6 months ago
- MLPs fitted using the Latent Ewald Summation (LES) library and associated scripts.☆27May 22, 2026Updated 2 months ago