Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.
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Updated
May 17, 2021 - Python
Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.
Genetic Lookup for Apt Substances
This repository is dedicated to the improvement of ionic conductivity in doped LLZO solid-state electrolytes using machine learning models with simplistic descriptors.
Materials Design by Monte Carlo Tree Search
Análisis en la microescala y macroescala de una lámina de material compuesto
A Machine Learning Python package for materials informatics.
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.
JSON schemas and examples representing structural data, characteristic properties, modeling workflows and related data about materials standardizing the diverse landscape of information
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
A general tool set for working with coarse-grained stk models
ExPrESS: Exabyte Property Extractor, Sourcer, Serializer. A python package allowing to extract and standardize materials data from native format for physics-based simulation engines.
Bruker's TOPAS X-ray diffraction calculations parser
Python package to interact with high-dimensional representations of the chemical elements
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Defect structure-searching employing chemically-guided bond distortions
Computing solar energy conversion limits using the Trap Limited Conversion (TLC) metric
Python package to aid materials design and informatics
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.
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