Repositories list

• colmena

  Public
  Library for steering campaigns of simulations on supercomputers

  workflowmachine-learninghigh-performance-computing

  Python

  •

  Apache License 2.0

  •11•48•28•0•Updated Sep 3, 2024Sep 3, 2024

• EXARL

  Public
  Scalable Framework for Reinforcement Learning

  Python

  •

  Other

  •5•10•35•5•Updated May 20, 2024May 20, 2024

• quantum-chemistry-on-polaris

  Public
  Planning which codes to use to replace NWChem on Polaris

  Jupyter Notebook

  •0•1•1•1•Updated Mar 29, 2024Mar 29, 2024

• examol-redoxmers

  Public
  Designing new redoxmers with ExaMol

  Jupyter Notebook

  •

  MIT License

  •3•0•1•0•Updated Jan 26, 2024Jan 26, 2024

• ExaMol

  Public
  Designing new molecules as fast as possible with AI and simulation

  Python

  •

  MIT License

  •5•9•21•2•Updated Jan 24, 2024Jan 24, 2024

• exachem-ase

  Public
  ASE calculator interface for ExaChem

  Python

  •

  MIT License

  •0•1•0•0•Updated Jan 4, 2024Jan 4, 2024

• fast-finetuned-forcefields

  Public
  Toolkit for rapidly assembling forcefields on HPC

  Jupyter Notebook

  •

  MIT License

  •2•3•5•1•Updated Aug 15, 2023Aug 15, 2023

• multi-site-campaigns

  Public
  Study of approaches for distributing scientific workflows across multiple computing sites

  Jupyter Notebook

  •3•3•0•1•Updated Jun 14, 2023Jun 14, 2023

• nfp

  Public
  Keras layers for end-to-end learning on molecular structure.

  Python

  •

  Other

  •28•0•0•0•Updated Mar 1, 2023Mar 1, 2023

• python-ttm

  Public
  Python interfaces to the Thole-type model (TTM) potential for water

  Python

  •

  MIT License

  •0•1•0•0•Updated Dec 19, 2022Dec 19, 2022

• deepdrivemd

  Public
  DeepDriveMD implemented with Colmena

  Python

  •

  MIT License

  •6•0•0•0•Updated Dec 7, 2022Dec 7, 2022

• parsl

  Public
  Parsl - Parallel Scripting Library

  Python

  •

  Apache License 2.0

  •195•0•0•0•Updated Nov 15, 2022Nov 15, 2022

• hydronet

  Public
  HydroNet: Benchmark Tasks for Preserving Long-range Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data, at the 34th Conference on Neural Information Processing Systems (NuerIPS), Workshop on Machine Learning and the Physical Sciences [https://arxiv.org/abs/2012.00131]

  Jupyter Notebook

  •

  Apache License 2.0

  •3•7•8•0•Updated Nov 1, 2022Nov 1, 2022

• electrolyte-design

  Public
  Workflow tools for electrolyte design project

  Jupyter Notebook

  •1•6•13•1•Updated Oct 31, 2022Oct 31, 2022

• nwchem-ensembles-evaluation

  Public
  Evaluate workflow approaches for steering an ensemble of NWChem computations

  MIT License

  •0•0•0•0•Updated Aug 16, 2022Aug 16, 2022

• QCEngine

  Public
  Quantum chemistry program executor and IO standardizer (QCSchema).

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •81•0•0•0•Updated Jun 24, 2022Jun 24, 2022

• dpdata

  Public
  Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.

  Python

  •

  GNU Lesser General Public License v3.0

  •134•0•0•0•Updated Jan 14, 2022Jan 14, 2022

• QCElemental

  Public
  Periodic table, physical constants, and molecule parsing for quantum chemistry.

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •70•0•0•0•Updated Nov 19, 2021Nov 19, 2021

• QCFractal

  Public
  A distributed compute and database platform for quantum chemistry.

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •48•0•0•0•Updated Oct 19, 2021Oct 19, 2021

• agents

  Public
  TF-Agents: A reliable, scalable and easy to use TensorFlow library for Contextual Bandits and Reinforcement Learning.

  Python

  •

  Apache License 2.0

  •720•0•0•0•Updated Sep 15, 2021Sep 15, 2021

• oded

  Public
  Objective Driven Experiment Design framework

  Jupyter Notebook

  •

  MIT License

  •0•0•0•0•Updated Aug 4, 2021Aug 4, 2021

• schnetpack

  Public
  SchNetPack - Deep Neural Networks for Atomistic Systems

  Python

  •

  Other

  •216•0•0•0•Updated Jul 8, 2021Jul 8, 2021

• molecular-graph-descriptors

  Public
  Codebase to accompany the paper A Look Inside the Black Box: Using Graph-Theoretical Descriptors to Interpret a Continuous-Filter Convolutional Neural Network (CF-CNN) trained on the Global and Local Minimum Energy Structures of Neutral Water Clusters.

  Python

  •8•12•0•0•Updated May 26, 2021May 26, 2021

• image_structure

  Public
  Simple Python library for computing structure function stuff.

  Python

  •

  ISC License

  •1•0•0•0•Updated Mar 18, 2021Mar 18, 2021

• maml

  Public
  Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •79•0•0•0•Updated Mar 1, 2021Mar 1, 2021

• epiCorvid

  Public
  C++

  •0•3•0•0•Updated Jan 8, 2021Jan 8, 2021

• covid-drug-design

  Public
  Code and analyses related to the ExaLearn drug design efforts

  Jupyter Notebook

  •4•12•5•0•Updated Sep 30, 2020Sep 30, 2020

• cahn_hilliard_2d

  Public
  2D CH solver using PETSc

  C++

  •0•1•0•0•Updated Jun 9, 2020Jun 9, 2020

• cahnhilliard_2d

  Public
  2D Cahn Hilliard solver

  C++

  •

  ISC License

  •0•3•0•0•Updated Jun 2, 2020Jun 2, 2020

• design-tutorial

  Public
  Tutorial materials used by Design subgroup for the ECP Annual Meeting

  Jupyter Notebook

  •

  Apache License 2.0

  •2•0•0•0•Updated Feb 4, 2020Feb 4, 2020