hachmannlab / chemmlLinks
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
☆168Updated 3 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☆194Updated 2 weeks ago
- ANI-1 neural net potential with python interface (ASE)☆223Updated last year
- A Python package for calculating molecular features☆178Updated 3 months ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆267Updated 3 weeks ago
- ML4Chem: Machine Learning for Chemistry and Materials☆98Updated 8 months ago
- An interactive structure/property explorer for materials and molecules☆156Updated 2 weeks ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆98Updated 3 years ago
- Converts an xyz file to an RDKit mol object☆271Updated 6 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆148Updated 11 months ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆104Updated last week
- A curated list of awesome Molecular Dynamics libraries, tools and software.☆116Updated 4 years ago
- Experimental and calculated small molecule hydration free energies☆120Updated 2 years ago
- Atoms In Molecules Neural Network Potential☆106Updated 5 years ago
- automated reaction profile generation☆184Updated last month
- Force fields produced by the Open Force Field Initiative☆155Updated last month
- the simple alchemistry library☆219Updated last month
- Keras layers for end-to-end learning with rdkit and pymatgen☆60Updated last year
- Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.☆86Updated this week
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆146Updated 2 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆112Updated last month
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 2 months ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆163Updated 2 weeks ago
- Predicting reaction performance using machine learning☆56Updated 4 years ago
- ☆106Updated 3 years ago
- Conversion tool for molecular simulations☆209Updated last year
- Experiments with expanded ensembles to explore chemical space☆192Updated 6 months ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆129Updated last year
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Quantum mechanical descriptor generation☆55Updated 4 years ago