Pinned Repositories
aenet
Atomic interaction potentials based on artificial neural networks
aenet-lammps
Interface aenet with the LAMMPS molecular dynamics software (https://lammps.sandia.gov)
aenet-PyTorch
ænet-PyTorch: a GPU-supported implementation for machine learning atomic potentials training
aevo
Atomistic Evolution
gibbsml
Prediction of reaction free energies with machine learning
ml-catalysis
Machine Learning for Catalysis
MLP-beginners-guide
Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
psi-k-mlip-workshop-2021
Psi-k Machine-learning interatomic potential workshop 2021
tools-and-data
A collection of tools and databases for atomistic machine learning
xas-tools
Tools related to X-ray absorption spectroscopy (XAS)
atomistic.net's Repositories
atomisticnet/aenet
Atomic interaction potentials based on artificial neural networks
atomisticnet/tools-and-data
A collection of tools and databases for atomistic machine learning
atomisticnet/MLP-beginners-guide
Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
atomisticnet/xas-tools
Tools related to X-ray absorption spectroscopy (XAS)
atomisticnet/ml-catalysis
Machine Learning for Catalysis
atomisticnet/aenet-PyTorch
ænet-PyTorch: a GPU-supported implementation for machine learning atomic potentials training
atomisticnet/gibbsml
Prediction of reaction free energies with machine learning
atomisticnet/aenet-lammps
Interface aenet with the LAMMPS molecular dynamics software (https://lammps.sandia.gov)
atomisticnet/psi-k-mlip-workshop-2021
Psi-k Machine-learning interatomic potential workshop 2021
atomisticnet/aevo
Atomistic Evolution
atomisticnet/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)
atomisticnet/dribble
Lattice Monte-Carlo Percolation Simulations
atomisticnet/aenet-python
Python interface for aenet
atomisticnet/aenet-tinker
Interface aenet with the Tinker molecular dynamics software
atomisticnet/aiqu-kickoff-bayer-berlin-2022
Kick-off workshop ai.qu. Bayer Berlin
atomisticnet/howru
HowRU is a framework for the optimization of Hubbard U parameters for DFT+U calculations
atomisticnet/MeLting
Machine-learning models for melting-temperature prediction
atomisticnet/pytorch
Tensors and Dynamic neural networks in Python with strong GPU acceleration
atomisticnet/2023-hydride-conductors
Data for the article "Mixed hydride-electronic conductivity in Rb2CaH4 and Cs2CaH4"
atomisticnet/2024-AuPd-DFT-data
Data for manuscript "In Situ Analysis of Gas Dependent Redistribution Kinetics in Bimetallic Au-Pd Nanoparticles"
atomisticnet/aenet-lammps-1
This package provides the interface module between aenet [1] and LAMMPS [2], patch of aenet for the LAMMPS library, and Artificial Neural network (ANN) potential parameter file of BCC iron.
atomisticnet/aetoms
Basic crystal structure visualization in Jupyter notebooks