Repositories list

• fande

  Public
  Fitting molecular Energies, Forces and Chemical shifts and Chemical Discovery with Scalable Gaussian Processes by Stochastic Variational Inference

  machine-learningenergysoap+ 7molecular-dynamics-simulationgaussian-processesforceschemical-shiftsstochastic-variational-inferencechemical-physicschemical-network-discovery

  Python

  •

  MIT License

  •1•2•0•0•Updated Mar 6, 2024Mar 6, 2024

• artificial-rotors

  Public
  Artificial force rotations for fast sampling of the rotational energy profiles of molecular systems by structure optimization and molecular dynamics

  energydynamicsoptimization-methods+ 3moleculesforcesrotations

  0•0•0•0•Updated Feb 22, 2024Feb 22, 2024

• librascal

  Public
  A scalable and versatile library to generate representations for atomic-scale learning

  C++

  •

  GNU Lesser General Public License v2.1

  •17•0•0•0•Updated Jul 3, 2023Jul 3, 2023

• i-pi

  Public
  i-PI: a universal force engine

  Python

  •132•0•0•0•Updated May 12, 2023May 12, 2023

• pw-benchmarks

  Public
  Benchmark studies for the plane wave calculations

  Python

  •

  MIT License

  •0•0•0•0•Updated Mar 10, 2023Mar 10, 2023

• saddle-dynamics

  Public
  GP-aided saddle-point molecular dynamics

  Jupyter Notebook

  •

  MIT License

  •2•0•1•0•Updated Oct 18, 2022Oct 18, 2022

• .github

  Public
  0•0•0•0•Updated Oct 14, 2022Oct 14, 2022

• examples

  Public
  Jupyter Notebook

  •

  MIT License

  •0•0•0•0•Updated Jun 6, 2022Jun 6, 2022