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Top 9 materials-informatics open source projects

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

✭ 19

python Jupyter Notebook chemistry physics density-functional-theory materials-science materials-informatics topological-materials materials-design

General purpose tools for high-throughput catalysis

✭ 48

python computational-chemistry chemical-engineering chemical-kinetics combinatorics materials-science materials-informatics catalyst chemical-reaction-networks catalysis-informatics

data-resources-for-materials-science

A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.

✭ 81

material-design materials-science materials-informatics material-properties materials-data materials-databases materials-datasets

Predict materials properties using only the composition information!

✭ 57

python machine-learning scikit-learn pytorch transformer neural-networks attention materials-science materials-informatics attention-mechanism materials-screening self-attention predict-materials-properties

Materials informatics framework for ab initio data repositories

✭ 19

python HTML shell materials vasp crystallography crystal-structure materials-science ab-initio materials-informatics quantum-espresso

Python package to aid materials design

✭ 46

python TeX Batchfile Makefile machine-learning materials-science materials-informatics hacktoberfest materials-screening materials-design

Deep learning for molecules and materials book

✭ 458

Jupyter Notebook TeX python deep-learning chemistry materials-informatics

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

✭ 58

python machine-learning reinforcement-learning deep-learning chemistry molecule pytorch drug-discovery materials-science materials-informatics pytorch-rl pytorch-implementation dqn-pytorch inverse-design

Tools, utility, parsers useful in daily material science work

✭ 18

python matlab visualization utility parsing physics materials-science materials-informatics electronic-structure

1-9 of 9 materials-informatics projects