hachmannlab / chemmlLinks
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
☆171Updated 2 months ago
Alternatives and similar repositories for chemml
Users that are interested in chemml are comparing it to the libraries listed below
Sorting:
- molSimplify code☆198Updated this week
- ML4Chem: Machine Learning for Chemistry and Materials☆100Updated 10 months ago
- ANI-1 neural net potential with python interface (ASE)☆224Updated last year
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆275Updated 3 weeks ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆99Updated 3 years ago
- Experimental Design via Bayesian Optimization☆158Updated 3 years ago
- A curated list of awesome Molecular Dynamics libraries, tools and software.☆119Updated 4 years ago
- A Python package for calculating molecular features☆185Updated last week
- An interactive structure/property explorer for materials and molecules☆157Updated last week
- Experimental and calculated small molecule hydration free energies☆124Updated 3 years ago
- Atoms In Molecules Neural Network Potential☆105Updated 5 years ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆109Updated 2 months ago
- Force fields produced by the Open Force Field Initiative☆163Updated last week
- Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.☆86Updated 2 months ago
- automated reaction profile generation☆189Updated this week
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- python simulation interface for molecular modeling☆99Updated 3 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆151Updated last month
- a python package for the interfacial analysis of molecular simulations☆93Updated this week
- Conversion tool for molecular simulations☆213Updated last year
- Converts an xyz file to an RDKit mol object☆283Updated 9 months ago
- Predicting reaction performance using machine learning☆58Updated 5 years ago
- MatDeepLearn, package for graph neural networks in materials chemistry☆198Updated 2 years ago
- Quantum mechanical descriptor generation☆55Updated 5 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆114Updated last week
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆115Updated 6 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- ☆110Updated 3 years ago
- Molecular structure optimizer☆126Updated 2 years ago
- A Highly Opinionated List of Open Source Materials Informatics Resources☆142Updated 3 years ago