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Search results for chemistry materials science
chemistry
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materials-science
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28 search results found
Deepchem
⭐
4,876
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Awesome Materials Informatics
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310
Curated list of known efforts in materials informatics = modern materials science
Stk
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214
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Elementari
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102
Interactive visualizations for materials science: periodic tables, 3d crystal structures, Bohr atoms, nuclei, heatmaps, scatter plots.
Matbench
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88
Matbench: Benchmarks for materials science property prediction
Olympus
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72
Olympus: a benchmarking framework for noisy optimization and experiment planning
Foundry
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71
Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry
Reaction Network
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67
Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (Lawrence Berkeley National Lab).
Pybaselines
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66
A Python library of algorithms for the baseline correction of experimental data.
Ml4chem
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64
ML4Chem: Machine Learning for Chemistry and Materials
Elemnet
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60
Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction
Moldqn Pytorch
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40
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
Thermoparser
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31
A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
Datalab
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25
datalab is a place to store experimental data and the connections between them.
Molecular Vae
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19
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Pytopomat
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15
Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.
Metadata_extractors
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13
A Working Group on connecting and advancing interoperability of efforts on automated extraction of metadata from materials files
Madices 2022
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11
This repository contains organizational notes and details for the upcoming CECAM MADICES workshop, 7th-9th February 2022.
Pumml
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11
Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.
Unlocknn
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11
A Python package for adding uncertainties to neural network models of chemical systems.
Pycrystal
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9
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
Structuregraph Helpers
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7
Helpers for working with pymatgen structure graphs.
Pylattica
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7
A simple framework for prototyping lattice evolution simulations e.g. cellular automata, lattice gas simulations, lattice Monte Carlo etc.
Made.js
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6
Materials Design in Javascript (made.js). A JavaScript (Node) library allowing for the creation and manipulation of material structures from atoms up on the web.
Metadata_extractors_schema
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6
A place for the Metadata Exctractors WG to work on ideas regarding schema development.
Irnet
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5
A General Purpose Deep Residual Regression Framework for Materials Discovery.
Metadata_extractors_registry
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5
A place to develop and discuss the MaRDA Extractors WG registry.
Ringsstatisticsmatter.jl
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5
Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations
1-28 of 28 search results
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