Alternatives and similar repositories for rdfpy

Users that are interested in rdfpy are comparing it to the libraries listed below

• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆44Updated 3 weeks ago
• argonne-lcf / active-learning-md
  Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…
  ☆27Updated 3 years ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆80Updated last year
• mir-group / flare_pp
  A many-body extension of the FLARE code.
  ☆36Updated 3 years ago
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆36Updated 2 weeks ago
• i-pi / pimd-mooc
  Interactive tutorials for the PIMD Massive Open Online Course
  ☆23Updated last year
• libAtoms / workflow
  python workflow toolkit
  ☆39Updated 3 months ago
• spglib / spgrep
  On-the-fly generator of space-group irreducible representations
  ☆50Updated this week
• libAtoms / GAP
  ☆41Updated last month
• libAtoms / pymatnest
  Nested Sampling code
  ☆32Updated 3 weeks ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆37Updated 2 weeks ago
• NaveenKaliannan / StructureFactor
  A simple matlab code to compute the structure factor S(q) from pair correlation function g(r)
  ☆21Updated 4 years ago
• Cascella-Group-UiO / HyMD
  Massively parallel hybrid particle-field molecular dynamics in Python.
  ☆27Updated 9 months ago
• ICAMS / lammps-user-pace
  ☆29Updated 4 months ago
• enze-chen / grip
  Grand canonical optimization of grain boundary phases.
  ☆21Updated 3 weeks ago
• openkim / kimpy
  Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.
  ☆16Updated last month
• superstar54 / weas-widget
  A widget to visualize and edit atomic structures in Jupyter Notebook
  ☆33Updated 3 months ago
• HidekiMori-CIT / aenet-lammps
  This package provides the interface module between aenet [1] and LAMMPS [2], patch of aenet for the LAMMPS library, and Artificial Neural…
  ☆22Updated last year
• FrederikLizakJohansen / DebyeCalculator
  A vectorised implementation of the Debye Scattering Equation on CPU and GPU
  ☆29Updated 5 months ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated last year
• elvissoares / PyDFTlj
  An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries
  ☆20Updated 8 months ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆69Updated 6 months ago
• materialsproject / pyrho
  ☆40Updated this week
• bjmorgan / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆68Updated last month
• lavakyan / ase-bimetall
  Collection of ASE (Atomic Simulation Environment) Scripts for Bimetallic Nanoparticles
  ☆10Updated 3 years ago
• mala-project / mala
  Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
  ☆90Updated last week
• sparks-baird / xtal2png
  Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
  ☆37Updated last year
• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆34Updated 3 years ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆61Updated 9 months ago
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆65Updated 8 months ago