isayev / ANI1_datasetLinks
A data set of 20 million calculated off-equilibrium conformations for organic molecules
☆99Updated 3 years ago
Alternatives and similar repositories for ANI1_dataset
Users that are interested in ANI1_dataset are comparing it to the libraries listed below
Sorting:
- COMP6 Benchmark dataset for ML potentials☆40Updated 7 years ago
- ANI-1 neural net potential with python interface (ASE)☆225Updated last year
- ML4Chem: Machine Learning for Chemistry and Materials☆100Updated last year
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆67Updated 3 years ago
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- High level API for using machine learning models in OpenMM simulations☆132Updated 3 weeks ago
- Converts an xyz file to an RDKit mol object☆288Updated 10 months ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆47Updated 4 years ago
- High-performance operations for neural network potentials☆93Updated 9 months ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆69Updated 6 years ago
- Δ-QML for medicinal chemistry☆104Updated 7 months ago
- Experimental and calculated small molecule hydration free energies☆127Updated 3 years ago
- A python module for manipulating cartesian and internal coordinates.☆85Updated 2 months ago
- OpenMM plugin to define forces with neural networks☆32Updated 5 years ago
- psi4+RDKit☆104Updated 6 months ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆117Updated 6 years ago
- tmQM dataset files☆60Updated 8 months ago
- Systematic force field optimization.☆155Updated last year
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆252Updated 5 months ago
- Molecular structure optimizer☆127Updated 2 years ago
- ☆54Updated 2 months ago
- An open source Python framework for transition interface and path sampling calculations.☆114Updated 6 months ago
- molSimplify code☆202Updated last month
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆113Updated 3 months ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆120Updated 10 months ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆160Updated 5 months ago
- An interactive structure/property explorer for materials and molecules☆159Updated this week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆70Updated this week