Optimization of OpenFF parameters using ForceBalance and QCArchive
☆12Jul 26, 2021Updated 5 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.☆36Updated this week
- 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
- 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.
- 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…☆22Updated 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 8 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆24May 8, 2026Updated 3 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆82Jul 6, 2026Updated last month
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Jul 31, 2026Updated last week
- Python package for automated transition metal complex conformer generation☆24Dec 4, 2025Updated 8 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…☆25Updated this week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆95Updated this week
- Systematic force field optimization.☆165Jun 5, 2026Updated 2 months ago
- Solvation Structure and Thermodynamic Mapping☆42Dec 17, 2025Updated 7 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Advanced toolkit for binding free energy calculations☆36Sep 2, 2025Updated 11 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 3 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…☆407Updated 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
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Python client for TeraChem Cloud☆13Jul 16, 2026Updated 3 weeks ago
- 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.☆336Jan 7, 2026Updated 7 months ago
- MLPs fitted using the Latent Ewald Summation (LES) library and associated scripts.☆27May 22, 2026Updated 2 months ago