WardLT

WardLT's Stars

• nektos/act

  Run your GitHub Actions locally 🚀

  Language:Go56.4k1661.2k1.4k

• nteract/papermill

  📚 Parameterize, execute, and analyze notebooks

  Language:Python6k87404431

• cp2k/cp2k

  Quantum chemistry and solid state physics software package

  Language:Fortran86937732390

• aiqm/torchani

  Accurate Neural Network Potential on PyTorch

  Language:Python47830171130

• soft-matter/trackpy

  Python particle tracking toolkit

  Language:Python45720421132

• torchmd/torchmd-net

  Training neural network potentials

  Language:Python3451011177

• FitSNAP/FitSNAP

  Software for generating machine-learning interatomic potentials for LAMMPS

  Language:Python15877158

• openforcefield/openff-forcefields

  Force fields produced by the Open Force Field Initiative

  Language:Python141272223

• molmod/psiflow

  scalable molecular simulation

  Language:Python1256447

• whitead/molbloom

  Molecular bloom filter tool

  Language:Python11421014

• SUNCAT-Center/CatKit

  General purpose tools for high-throughput catalysis

  Language:Python86131851

• StructureGenerator/surge

  A Fast Chemical Graph Generator

  Language:C7641211

• globus/globus-sdk-python

  Globus SDK for Python

  Language:Python691117238

• nasa/progpy

  The NASA Prognostic Python Packages is a Python framework focused on defining and building models and algorit for prognostics (computation of remaining useful life) of engineering systems, and provides a set of models and algorithms for select components developed within this framework, suitable for use in prognostic applications.

  Language:Python6951059

• exalearn/colmena

  Library for steering campaigns of simulations on supercomputers

  Language:Python4987512

• BIG-MAP/BattINFO

  A Battery Interface Ontology based on EMMO

  Language:Jupyter Notebook3984910

• Argonne-National-Laboratory/Frhodo

  Simulate experimental data and optimize chemical kinetics mechanisms with this GUI-based application

  Language:Python315313

• MaterialEyes/exsclaim

  A toolkit for the automatic construction of self-labeled materials imaging datasets from scientific literature

  Language:HTML315208

• proxystore/proxystore

  Advanced data flow management for distributed Python applications

  Language:Python29118813

• ExaChem/exachem

  Open Source Exascale Computational Chemistry Software

  Language:C++25537

• Garden-AI/garden

  Language:Python2273274

• kjappelbaum/moffragmentor

  Split a MOF into its building blocks.

  Language:Python2131250

• materials-data-facility/scythe

  An extensible library of tools that extract metadata from scientific files

  Language:Python155293

• gpauloski/python-template

  Python package template

  Language:Python10111

• ramanathanlab/deepdrivemd

  DeepDriveMD implemented with Colmena

  Language:Python6056

• Auto-Mech/mechdriver

  Automated workflow routines for calculating theoretical data for reaction mechanisms

  Language:Python43316

• blaiszik/globus-by-example

  Language:Python2400

• Theia-Scientific/model-template

  An example GitHub-hosted repository for a Machine Learning (ML) model using best practices

  2310

• AD-SDL/Frhodo

  Simulate experimental data and optimize chemical kinetics mechanisms with this GUI-based application

  Language:Python1000

• naveen-dandu/g4mp2_ionization_potentials

  ∆-learning models for predicting the ionization energies of molecules at G4MP2-level of accuracy

  Language:Jupyter Notebook1100