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materials-informatics x

10 search results found

Dmol Book ⭐ 507

Deep learning for molecules and materials book

Awesome Materials Informatics ⭐ 310

Curated list of known efforts in materials informatics = modern materials science

Moldqn Pytorch ⭐ 40

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

Molecular Vae ⭐ 19

Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"

Pytopomat ⭐ 15

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

Ternary_diagram ⭐ 12

This package makes it easier for you to draw beautiful ternary diagram without pymatgen.

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.

Structuregraph Helpers ⭐ 7

Helpers for working with pymatgen structure graphs.

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.

Escalate_capture ⭐ 5

Data capture and experimental interfacing software for chemistry (part 1 of 2)

1-10 of 10 search results

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