rschireman Goto Github PK

cp2k

Quantum chemistry and solid state physics software package

dask_jobqueue_workshop_materials

Materials for a workshop focusing on https://jobqueue.dask.org

hamonicpotential

instructor

The course projects for Chem 531: Intro to Molecular Quantum Mechanics

lammps

Public development project of the LAMMPS MD software package

lightning

Build high-performance AI models with PyTorch Lightning (organized PyTorch). Deploy models with Lightning Apps (organized Python to build end-to-end ML systems).

lightning-hydra-template

PyTorch Lightning + Hydra. A very user-friendly template for rapid and reproducible ML experimentation with best practices. ⚡🔥⚡

nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

openmm-ml

High level API for using machine learning models in OpenMM simulations

opt-to-vib-input

creates freq input from optgeom output

portfolio

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

streamdeck-dcs-interface

A StreamDeck plugin for interaction with Digital Combat Simulator (DCS)

streamlit-template

Streamlit template project for new Streamlit projects

thesis-proposal-template

This is a Latex template for thesis proposals at the Data Engineering Systems Group.

torchani

Accurate Neural Network Potential on PyTorch

yolov5

YOLOv5 🚀 in PyTorch > ONNX > CoreML > TFLite