hachmannlab / chemmlLinks
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
☆169Updated last month
Alternatives and similar repositories for chemml
Users that are interested in chemml are comparing it to the libraries listed below
Sorting:
- molSimplify code☆195Updated last month
- ANI-1 neural net potential with python interface (ASE)☆224Updated last year
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆99Updated 3 years ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆270Updated this week
- ML4Chem: Machine Learning for Chemistry and Materials☆98Updated 10 months ago
- A Python package for calculating molecular features☆181Updated last week
- Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.☆86Updated last month
- An interactive structure/property explorer for materials and molecules☆158Updated this week
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆108Updated last month
- automated reaction profile generation☆187Updated last month
- Workflow for creating and analyzing the Open Catalyst Dataset☆113Updated 8 months ago
- Experimental and calculated small molecule hydration free energies☆124Updated 2 years ago
- Experimental Design via Bayesian Optimization☆155Updated 3 years ago
- Atoms In Molecules Neural Network Potential☆105Updated 5 years ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆150Updated 4 months ago
- Predicting reaction performance using machine learning☆57Updated 5 years ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆149Updated last month
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated 4 months ago
- Quantum mechanical descriptor generation☆55Updated 4 years ago
- MatDeepLearn, package for graph neural networks in materials chemistry☆197Updated 2 years ago
- A benchmark dataset for polymer informatics.☆78Updated 4 years ago
- A curated list of awesome Molecular Dynamics libraries, tools and software.☆118Updated 4 years ago
- An automatic engine for predicting materials properties.☆164Updated last year
- General purpose tools for high-throughput catalysis☆96Updated 4 months ago
- Force fields produced by the Open Force Field Initiative☆161Updated this week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- Converts an xyz file to an RDKit mol object☆277Updated 8 months ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆61Updated last year
- Experiments with expanded ensembles to explore chemical space☆193Updated 8 months ago