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32 search results found

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

Pycroscopy ⭐ 241

Scientific analysis of nanoscale materials imaging data

Deep and Machine Learning for Microscopy

Bestpractices ⭐ 142

Things that you should (and should not) do in your Materials Informatics research.

Open-source library for analyzing the results produced by ABINIT

Materials Knowledge System in Python

Olympus: a benchmarking framework for noisy optimization and experiment planning

MODNet: a framework for machine learning materials properties

Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction

Litmatter ⭐ 55

Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.

Self Driving Lab Demo ⭐ 54

Software and instructions for setting up and running a self-driving lab (autonomous experimentation) demo using dimmable RGB LEDs, an 8-channel spectrophotometer, a microcontroller, and an adaptive design algorithm, as well as extensions to liquid- and solid-based color matching demos.

Bgolearn ⭐ 49

A Bayesian global optimization package for material design ｜ Adaptive Learning | Active Learning

Unsupervised learning of atomic scale dynamics from molecular dynamics.

Ai4materials ⭐ 35

Deep learning for crystal-structure recognition and analysis of atomic structures

Implementation for computing nonradiative recombination rates in semiconductors

Mlformaterials ⭐ 24

Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)

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.

Mathinmse.github.io ⭐ 15

Applied Matematical Methods in Materials Engineering

Freud Examples ⭐ 13

Examples for the freud library.

Materials Informatics Tutorial ⭐ 13

Kks Binary Solidification ⭐ 10

Phase field model for binary solidification using Kim-Kim-Suzuki interface description

A set of tools and structures for modelling perovskite polytypes

Solid-state synthesis science analyzer. Thermo, features, ML, and more.

Mse Machinelearning Notebooks ⭐ 8

Machine Learning Introduction for a Material Scientist

Mp Time Split ⭐ 7

Use time-splits for Materials Project entries for generative modeling benchmarking.

Supporting code for the "Autonomous retrosynthesis of gold nanoparticles via spectral shape matching" paper. DOI : 10.1039/D2DD00025C

A code for calculating MBTR molecule/crystal structure representation. (https://arxiv.org/abs/1704.06439)

Integrated computational framework for reconstruction and parametrization of electronic band sturcture from photoemission spectroscopy data

Discover Supercon Nomad Smact ⭐ 6

Composition-based predictions for chemically novel, high-temperature superconductors.

A General Purpose Deep Residual Regression Framework for Materials Discovery.

Learning_modules ⭐ 5

A collection of learning modules that I have created, largely with Jupyter notebooks.

BCDI phase retrieval module written in Python 3.x. GPU implementation done using Tensorflow 2.1, with an older library available that uses Tensorflow 1.x.

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