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aenet

Atomic interaction potentials based on artificial neural networks

ase

Atomic Simulation Environment - unofficial mirror from https://gitlab.com/ase/ase

aviary

The Wren sits on its Roost in the Aviary.

combined-gnn

Graph neural network for predicting energy of known and hypothetical crystal structures

e3nn_tutorial

repository and website for tutorials on 3d Euclidean equivariant neural networks

europass-webscraper

Search the Eropass job postings for given keywords

ewald

A script to obtain most favored configurations at various ionic concentrations of a cathode material.

hands-on-2-docs

Hands-on exercise 2 documentation repository

httk

The High-Throughput Toolkit (httk) is a toolkit for preparing and running calculations, analyzing the results, and storing the results and outcome in a global and/or in a personalized database.

hunting-simulation-neuro-evolution-neural-network

This is a hunting simulation inspired by "Renolds boids" . The idea is to implement a machine learning frame work to teach the predators to hunt its prey; The implementation is focused on Neuro-evolution.

m3gnet

Universal material graph interatomic potential with three-body interactions

megnet

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

mint

Materials Interface: methods in computational materials science

nfp

Keras layers for end-to-end learning on molecular structure.

phonopy

Phonon code

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

pyxtal

A code to generate atomic structure with symmetry

qmpy_rester

A toolkit for querying data in OQMD.

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

turbo

webpage_update_alert

A quick and dirty method to get an alert if a given website has updated.

xrd-symmetry-prediction

Symmetry prediction and knowledge discovery fromX-ray diffraction patterns using an interpretable machine learning approach

yaspi

yaspi - Yet Another Slurm Python Interface