Alternatives and similar repositories for partycls

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

• PKUsamPHTeam / ASPH-Code
  data and code to reduplicate paper: Topological representations of crystalline compounds for the machine-learning prediction of materials…
  ☆22Updated 4 years ago
• Qi-max / amlearn
  Machine Learning Package Targeted for Amorphous Materials.
  ☆20Updated 4 years ago
• FSmallenburg / EDMD
  Event-driven molecular dynamics simulations for hard spheres
  ☆17Updated last year
• Teoroo-CMC / PiNN
  A Python library for building atomic neural networks
  ☆120Updated 2 months ago
• nuwan-d / polymer_metal_interface
  Provides some useful information and the LAMMPS input files to model a polymer-metal interface.
  ☆38Updated 4 years ago
• MathieuLeocmach / pyboo
  A Python package to compute bond orientational order parameters as defined by Steinhardt, Physical Review B (1983)
  ☆31Updated 8 years ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• pauliacomi / pyGAPS
  A framework for processing adsorption data and isotherm fitting
  ☆80Updated 9 months ago
• VlachosGroup / Intro-to-KMC
  Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks
  ☆26Updated 6 years ago
• nuwan-d / LAMMPS_tutorials_for_short_courses
  Required LAMMPS and MATLAB files for several molecular dynamics simulations.
  ☆43Updated 4 years ago
• dwsideriusNIST / LAMMPS_Examples
  Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models
  ☆87Updated 4 years ago
• ML-Materials-Standards / ml-materials-checklist
  ☆34Updated last year
• VlachosGroup / pMuTT
  Python Multiscale Thermochemistry Toolbox (pMuTT)
  ☆47Updated 5 months ago
• txie-93 / gdynet
  Unsupervised learning of atomic scale dynamics from molecular dynamics.
  ☆84Updated 4 years 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…
  ☆28Updated 4 years ago
• palmergroup / hmcwithlammps
  ☆14Updated 6 years ago
• lammpstutorials / lammpstutorials-article
  A Set of Tutorials for the LAMMPS Simulation Package
  ☆37Updated 2 months ago
• by256 / icsg3d
  3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
  ☆42Updated 2 years ago
• lammpstutorials / lammpstutorials-inputs
  LAMMPS input from lammpstutorials.github.io
  ☆57Updated 2 months ago
• st4sd / nanopore-adsorption-experiment
  Simulates molecular adsorption and diffusion on nanoporous materials.
  ☆18Updated last year
• gitesei / willard-chandler
  Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …
  ☆12Updated 6 years ago
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆94Updated last year
• BingqingCheng / Compute-absolute-Gibbs-free-energy
  This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …
  ☆29Updated 5 years ago
• richardjgowers / poreblazer
  Poreblazer is a set of Fortran 90 tools for structural characterization of porous materials.
  ☆13Updated 7 years ago
• PabloPiaggi / Crystallization-of-IceIh
  Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…
  ☆10Updated 4 years ago
• velocirobbie / make-graphitics
  ☆45Updated 5 years ago
• bdhuddleston / encodeventor
  Files used in tutorials
  ☆46Updated 5 years ago
• caneparesearch / kMCpy
  ☆27Updated last month
• zhenxingwang / lammps-conp
  Constant potential method in LAMMPS
  ☆52Updated 2 years ago
• omoultosEthTuDelft / OCTP
  On-the-fly calculation of Transport Properties
  ☆27Updated 2 years ago