Compare optimized geometries and energies from various force fields with respect to a QM reference.
☆14Apr 19, 2021Updated 5 years ago
Alternatives and similar repositories for benchmarkff
Users that are interested in benchmarkff are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- the simple alchemistry test set☆10Nov 20, 2025Updated 7 months ago
- ☆16Dec 24, 2016Updated 9 years ago
- ☆22Aug 30, 2022Updated 3 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆23Jun 30, 2025Updated 11 months ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years 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.
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Mar 31, 2026Updated 2 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆44Apr 5, 2024Updated 2 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- Optimize classical force field parameters against reference data☆12Jun 18, 2026Updated last week
- Fragment molecules for quantum mechanics torsion scans☆48Jun 18, 2026Updated last week
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- Datasets for open forcefield parameterization and development☆11Sep 22, 2019Updated 6 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆34Oct 15, 2020Updated 5 years 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.
- Data from the COVID Moonshot project☆20Nov 9, 2023Updated 2 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆59May 3, 2024Updated 2 years ago
- A distributed compute and database platform for quantum chemistry.☆162Jun 15, 2026Updated last week
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 4 years ago
- A high-quality hand-curated logD7.4 dataset of 1,130 compounds☆24Nov 23, 2017Updated 8 years ago
- Bayesian inference of conformational populations☆14Jun 11, 2025Updated last year
- ☆12Jul 30, 2019Updated 6 years ago
- Automated tools for submitting molecules to QCFractal☆26Jun 19, 2026Updated last week
- A versatile and interactive package for solving crystal structures from powder diffraction data☆13Jun 19, 2026Updated last week
- 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.
- Data and model repository for the ASKCOS application☆17Feb 24, 2022Updated 4 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Sep 20, 2021Updated 4 years ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆104Aug 8, 2022Updated 3 years ago
- How to start with Jupyter, Python, Libs, Github and Models☆13May 18, 2022Updated 4 years ago
- Wrap up Platform to launch all PELE features. [AdaptivePELE, MSM, LigandGrowing, Glide Rescoring]☆11May 9, 2026Updated last month
- Advanced toolkit for binding free energy calculations☆36Sep 2, 2025Updated 9 months ago
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 6 years ago
- A package for plotting and manipulating 1D spectra☆12Jul 30, 2024Updated last year
- For discussing and aggregating data for force field development☆15Oct 19, 2016Updated 9 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆43Jan 29, 2026Updated 5 months ago
- Force fields produced by the Open Force Field Initiative☆187Jun 19, 2026Updated last week
- ☆20Jun 26, 2020Updated 6 years ago
- NSU bioinformatics Python course☆13Sep 24, 2024Updated last year
- Flexible storage of chemical topology for molecular simulation☆70Updated this week
- This site contains all document relevant for the Machine Learning courses of the Erasmus+ network. Jupyter-book link at https://compphys…☆14Jan 18, 2024Updated 2 years ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆24Jun 9, 2026Updated 2 weeks ago