Alternatives and similar repositories for rdfpy:

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

• mir-group / flare_pp
  A many-body extension of the FLARE code.
  ☆36Updated 3 years ago
• spglib / spgrep
  On-the-fly generator of space-group irreducible representations
  ☆49Updated this week
• times-software / feff10
  ☆24Updated 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
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆37Updated last week
• lammpstutorials / lammpstutorials-article
  LAMMPS tutorials for both beginners and advanced users: the article
  ☆21Updated this week
• RMGDFT / rmgdft
  RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…
  ☆48Updated last week
• enze-chen / grip
  Grand canonical optimization of grain boundary phases.
  ☆18Updated this week
• 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…
  ☆26Updated 3 years 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…
  ☆21Updated last year
• bjmorgan / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆65Updated 3 weeks ago
• mala-project / mala
  Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
  ☆90Updated 2 weeks ago
• amepproject / amep
  The Active Matter Evaluation Package (AMEP) - a Python library for the analysis of particle-based and continuum simulation data of soft a…
  ☆16Updated 2 weeks ago
• ML-Materials-Standards / ml-materials-checklist
  ☆32Updated 6 months ago
• zincware / MDSuite
  A post-processing engine for particle simulations
  ☆40Updated last week
• libAtoms / pymatnest
  Nested Sampling code
  ☆31Updated 7 months ago
• CSIprinceton / workshop-july-2020
  Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020
  ☆22Updated 4 years ago
• pace-neutrons / Euphonic
  Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…
  ☆32Updated this week
• superstar54 / weas-widget
  A widget to visualize and edit atomic structures in Jupyter Notebook
  ☆30Updated last month
• quantumbeam / BBO-Rietveld
  Automated crystal structure analysis based on blackbox optimisation
  ☆27Updated 6 months ago
• jan-janssen / LangSim
  Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim
  ☆59Updated 5 months ago
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆65Updated 2 months ago
• nakib / elphbolt
  A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.
  ☆48Updated last week
• openkim / kimpy
  Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.
  ☆16Updated this week
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆76Updated this week
• materialsvirtuallab / nano106
  Course materials for NANO 106 - Crystallography of Materials
  ☆34Updated 2 years ago
• ICAMS / lammps-user-pace
  ☆29Updated 3 months ago
• i-pi / pimd-mooc
  Interactive tutorials for the PIMD Massive Open Online Course
  ☆22Updated last year
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆18Updated 8 months ago
• materialsproject / pyrho
  ☆40Updated this week