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2020-01-20-stonybrook

2020-software-fellow-posters

coursera_capstone

cpp_scf

C++ implementation of SCF

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

diffusion_map

Diffusion maps applied to crystal defect data

docker_test

dpyscf

e3nn

A modular framework for neural networks with Euclidean symmetry

ed_ising

exact diagonalization routines for the 1-d Ising model (and other Hamiltonians)

elf

Libary to create atom-centered fingerprints from electron densities

error_prop

Cheatsheet for error calculation and propagation. Created as a reference for undergraduate lab.

gauss_fit

repository to fit electron densities with gaussians

inductive_bias

lazy-astroph

A parser for arxiv.org astro-ph that will find a list of papers matching keywords and either e-mail it or post it to Slack

libnxc

A library for using machine-learned exchange-correlation functionals for density-functional theory

mbpol_calculator

MB-pol calculator for the Atomic Simulation Environment (ASE)

mbpol_openmm_plugin

mbpol is a plugin for the OpenMM toolkit for molecular simulations using the MB-pol, a many-body potential for water.

mlcf

combines all mlcf respositories

molssi_2019

A sample repo for the MolSSI bootcamp 2019

molssi_devops_2019

A sample repo for the 2019 MolSSI Software Fellow Bootcamp

my_swc_workshop

neuralxc

Implementation of a machine learned density functional

oop_sprint

paper-scraper

Explore arXiv articles and get recommendations based on your research interests

planets

qm_2017_sss_team11

quick-notion

Add quick entries to my Notion databases

raynx

Ray + pydantic + networkx = Type validated DAG workflows

saturationspec-rb

Saturation Spectroscopy Experiment on Rubidium