Data and scripts for comprehensive benchmark of conformer relative energies
☆25Jul 9, 2020Updated 6 years ago
Alternatives and similar repositories for conformer-benchmark
Users that are interested in conformer-benchmark are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A library to perform targeted free energy perturbation with normalizing flows.☆11Aug 11, 2026Updated 2 months ago
- Endstate corrections from MM to QML potential☆15Feb 28, 2024Updated 2 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆108Jul 5, 2024Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆46Mar 13, 2023Updated 3 years ago
- Repository for Chemical Perception Sampling Tools☆24Aug 13, 2024Updated 2 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.
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Nov 29, 2022Updated 3 years ago
- Dihedral scanner with wavefront propagation☆38May 3, 2025Updated last year
- ☆44Feb 15, 2022Updated 4 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Oct 5, 2026Updated last week
- ☆13Oct 21, 2018Updated 7 years ago
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆17Jul 9, 2026Updated 3 months ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Oct 9, 2023Updated 3 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆47Oct 2, 2025Updated last year
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 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.
- OpenMM testbed for constant-pH methodologies.☆26Sep 20, 2021Updated 5 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Jul 31, 2026Updated 2 months ago
- Target prediction☆14May 8, 2020Updated 6 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆24Nov 8, 2022Updated 3 years ago
- Implementation of a machine learned density functional☆39Jun 17, 2024Updated 2 years ago
- Implementation of the EMUS algorithm for recombining multiple biased data sources in python☆14Mar 9, 2024Updated 2 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆71Apr 11, 2022Updated 4 years ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆282Apr 16, 2026Updated 5 months ago
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆30May 13, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated 2 years ago
- A collection of QM data for training potential functions☆205Feb 25, 2026Updated 7 months ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆99Mar 2, 2023Updated 3 years ago
- ☆14Sep 18, 2023Updated 3 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆65Updated this week
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- Non-covalent index plots in molecular systems.☆22Sep 6, 2017Updated 9 years ago
- Implementation of the Kdeep Paper☆22Feb 18, 2021Updated 5 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.
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 6 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Oct 5, 2026Updated last week
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- A deep reinforcement learning library for conformer generation.☆20Apr 15, 2024Updated 2 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆60Oct 5, 2026Updated last week
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 4 years ago