Alternatives and similar repositories for pscfpp

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

• lammpstutorials / lammpstutorials-article
  LAMMPS tutorials for both beginners and advanced users: the article
  ☆27Updated last month
• CMMRLab / LUNAR
  ☆44Updated last week
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆43Updated 2 months ago
• velocirobbie / make-graphitics
  ☆45Updated 5 years ago
• tommason14 / modified_polymatic
  ☆15Updated 3 years ago
• GOMC-WSU / GOMC
  GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
  ☆84Updated last week
• cmelab / GIXStapose
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆18Updated last month
• compchem-cybertraining / Tutorials_CP2K
  Tutorials on CP2K calculations
  ☆55Updated 3 years ago
• nuwan-d / polymer_metal_interface
  Provides some useful information and the LAMMPS input files to model a polymer-metal interface.
  ☆38Updated 3 years ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆75Updated 3 months ago
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆29Updated 4 years ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated 3 months ago
• omoultosEthTuDelft / OCTP
  On-the-fly calculation of Transport Properties
  ☆26Updated 2 years ago
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆20Updated 3 weeks ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆67Updated last year
• MaginnGroup / Cassandra
  Cassandra is a Monte Carlo package to conduct atomistic simulations.
  ☆46Updated last year
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆53Updated 7 years ago
• simongravelle / DOS-VACF-LAMMPS
  Python script for calculating vibrational density of states (DOS) from LAMMPS dump file
  ☆17Updated last year
• tgraphite / reax_tools
  A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.
  ☆62Updated this week
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated last month
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆22Updated 2 years ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆73Updated this week
• Chenghao-Wu / SMolSAT
  SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit
  ☆15Updated 9 months ago
• ceriottm / ale-notebooks
  Jupyter notebook for an introduction to atomic-scale machine learning class
  ☆13Updated last year
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆66Updated 11 months ago
• zhangylch / REANN
  ☆62Updated 9 months ago
• CPMD-code / CPMD
  The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…
  ☆45Updated 2 years ago
• Iourarum / GOPY
  ☆30Updated 2 years ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆67Updated last year