Alternatives and similar repositories for pscfpp:

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

• velocirobbie / make-graphitics
  ☆42Updated 4 years ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆58Updated 6 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆35Updated this week
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆24Updated 3 years ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆35Updated 5 months ago
• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆19Updated this week
• Iourarum / GOPY
  ☆26Updated 2 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆22Updated last year
• m-bone / AutoMapper
  A package of tools for automating the file preparation for the LAMMPS fix bond/react.
  ☆16Updated 2 years ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆51Updated 6 years ago
• omoultosEthTuDelft / OCTP
  On-the-fly calculation of Transport Properties
  ☆23Updated last year
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆66Updated 2 months ago
• thomasunderwood / ClayFF
  A GROMACS implementation of the ClayFF force field
  ☆32Updated 2 years ago
• bjmorgan / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆63Updated 2 weeks ago
• compchem-cybertraining / Tutorials_CP2K
  Tutorials on CP2K calculations
  ☆48Updated 3 years ago
• TUHH-TVT / openCOSMO-RS_py
  ☆62Updated 3 weeks ago
• CMMRLab / LUNAR
  ☆28Updated this week
• simongravelle / gromacs-input-files
  GROMACS input files
  ☆18Updated last year
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 4 months ago
• cmelab / GIXStapose
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆18Updated 2 weeks ago
• akohlmey / topotools
  VMD plugin for manipulating topology information
  ☆35Updated last month
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆38Updated 2 years ago
• by-student-2017 / lammps_education_reaxff_win
  ☆35Updated last week
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆23Updated 5 months ago
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆18Updated 3 months ago
• orlandoacevedo / DES
  Deep eutectic solvent force field parameters (OPLS-DES)
  ☆13Updated 2 years ago
• zhaoqy1996 / YARP
  ☆41Updated 2 years ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆59Updated 5 months ago
• henriasv / lammps-logfile
  Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.
  ☆56Updated 2 months ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago