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artificial_neural_network_graphene__md_000000111111_000

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

atomate2

atomate2 is a library of computational materials science workflows

bondnet

A graph neural network for the prediction of bond dissociation energies for molecules of any charge.

chee6397

custom-wowchemy-theme

My settings for Hugo Academic (wowchemy)

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

drip_wentadmor_2018_c__mo_000000111111_000

KIM model of the DRIP potential.

drip_wentadmor__md_000000111111_000

KIM driver of the DRIP potential.

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

dunn__md_000000111111_000

KIM model driver for Dropout Uncertainty Neural Network (DUNN) interatomic potential

dunn_wentadmor_2019v1_c__mo_000000111111_000

KIM model for Dropout Uncertainty Neural Network (DUNN) interatomic potential

e3nn

A modular framework for neural networks with Euclidean symmetry

emmet

Be a master builder of databases of material properties. Avoid the Kragle.

fireworks

The Fireworks Workflow Management Repo.

geodesiclm

Geodesic Levenberg-Marquardt minimization algorithm

hnn__md_435082866799_000

A KIM model driver of the hybrid neural network potential.

hnn_wentadmor_2019grx_c__mo_421038499185_000

A KIM model of the hybrid neural network potential.

jobflow

jobflow is a library for writing computational workflows.

kim-api

The Open Knowledgebase of Interatomic Models (OpenKIM) aims to be an online resource for standardized testing, long-term warehousing and easy retrieval of interatomic models and data.

kim-nequip

Small utility fork of nequip to port NequIP models to OpenKIM compatible format

lammps

Public/backup repository of the LAMMPS MD software package

maggma

MongoDB aggregation machine

matten

Materials Tensor prediction using equivariant graph neural networks

mjwen.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

neighlist

Build neighbor list for a group of atoms using the binning method.

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.

rxnrep

Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

sw_stillingerweber_1985_si__mo_405512056662_005