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 5 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.☆21Jun 30, 2025Updated 10 months ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Mar 31, 2026Updated last month
- 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☆11Updated this week
- Fragment molecules for quantum mechanics torsion scans☆48Updated this 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…☆58May 3, 2024Updated 2 years ago
- A distributed compute and database platform for quantum chemistry.☆160Updated this 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☆23Nov 23, 2017Updated 8 years ago
- Bayesian inference of conformational populations☆14Jun 11, 2025Updated 11 months ago
- ☆12Jul 30, 2019Updated 6 years ago
- Automated tools for submitting molecules to QCFractal☆26Updated this week
- A versatile and interactive package for solving crystal structures from powder diffraction data☆13Apr 14, 2026Updated last month
- 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 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☆102Aug 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]☆10May 9, 2026Updated last week
- Advanced toolkit for binding free energy calculations☆36Sep 2, 2025Updated 8 months ago
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 5 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
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆43Jan 29, 2026Updated 3 months ago
- Force fields produced by the Open Force Field Initiative☆185Updated this week
- ☆20Jun 26, 2020Updated 5 years ago
- Flexible storage of chemical topology for molecular simulation☆70May 1, 2026Updated 2 weeks ago
- 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☆22May 5, 2026Updated 2 weeks ago
- Create molecular hashes☆27Jul 18, 2019Updated 6 years ago