Alternatives and similar repositories for pscfpp

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

• CMMRLab / LUNAR
  ☆51Updated this week
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆29Updated 4 years ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆45Updated 3 weeks ago
• velocirobbie / make-graphitics
  ☆45Updated 5 years ago
• lammpstutorials / lammpstutorials-article
  A Set of Tutorials for the LAMMPS Simulation Package
  ☆38Updated 3 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
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• Chenghao-Wu / SMolSAT
  SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit
  ☆15Updated last year
• compchem-cybertraining / Tutorials_CP2K
  Tutorials on CP2K calculations
  ☆60Updated 4 years ago
• tommason14 / modified_polymatic
  ☆16Updated 3 years ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆72Updated 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
• lanl / NEXMD
  ☆33Updated last year
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆78Updated 2 months ago
• ceriottm / ale-notebooks
  Jupyter notebook for an introduction to atomic-scale machine learning class
  ☆15Updated 2 years ago
• zadorlab / KinBot
  Automated reaction pathway search for gas-phase molecules
  ☆59Updated 2 months ago
• hendrikheinz / INTERFACE-force-field-and-surface-models
  A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)
  ☆19Updated last year
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆23Updated 3 months ago
• omoultosEthTuDelft / OCTP
  On-the-fly calculation of Transport Properties
  ☆27Updated 2 years ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆46Updated last month
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• CPMD-code / CPMD
  The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…
  ☆49Updated 2 years ago
• thomasunderwood / ClayFF
  A GROMACS implementation of the ClayFF force field
  ☆41Updated 3 years ago
• by-student-2017 / lammps_education_reaxff_win
  ☆39Updated 2 months ago
• jiangj-physchem / Atif
  ☆17Updated 3 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated this week
• cmelab / GIXStapose
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆19Updated last month
• palmergroupUH / Order_Parameters_Library
  A Python/Fortran order parameter analysis library
  ☆13Updated 5 years ago
• dspoel / IR-Spectra
  Code and examples to compute IR spectra from normal mode analysis
  ☆15Updated 3 years ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆33Updated 2 years ago