atomisticnet/aenet-tinker

Stars
2
Language
Jupyter Notebook
License
Mozilla Public Li...
Created about 5 years ago
Updated over 3 years ago

atomisticnet/aenet-tinker

atomisticnet

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

Interface aenet with the Tinker molecular dynamics software

aenet

Atomic interaction potentials based on artificial neural networks

tools-and-data

A collection of tools and databases for atomistic machine learning

MLP-beginners-guide

Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)

Jupyter Notebook

ml-catalysis

Machine Learning for Catalysis

Jupyter Notebook

xas-tools

Tools related to X-ray absorption spectroscopy (XAS)

aenet-lammps

Interface aenet with the LAMMPS molecular dynamics software (https://lammps.sandia.gov)

Jupyter Notebook

gibbsml

Prediction of reaction free energies with machine learning

Jupyter Notebook

psi-k-mlip-workshop-2021

Psi-k Machine-learning interatomic potential workshop 2021

Jupyter Notebook

aenet-PyTorch

ænet-PyTorch: a GPU-supported implementation for machine learning atomic potentials training

aevo

Atomistic Evolution

mlse2020-workshop

Materials from the ænet workshop at the MLSE 2020 meeting (https://www.eventbrite.com/e/tutorial-workshop-machine-learning-in-materials-science-tickets-128297271593)

dribble

Lattice Monte-Carlo Percolation Simulations

aenet-python

Python interface for aenet

aiqu-kickoff-bayer-berlin-2022

Kick-off workshop ai.qu. Bayer Berlin

Jupyter Notebook

MeLting

Machine-learning models for melting-temperature prediction

Jupyter Notebook

howru

HowRU is a framework for the optimization of Hubbard U parameters for DFT+U calculations