Alternatives and similar repositories for pycp2k

Users that are interested in pycp2k are comparing it to the libraries listed below

• cp2k / cp2k-input-tools
  Fully validating pure-python CP2K input file tools including preprocessing capabilities
  ☆55Updated last week
• robinzyb / cp2kdata
  cp2k postprocessing tools
  ☆71Updated 4 months ago
• cp2k / cp2k-output-tools
  Python tools to handle CP2K output files
  ☆42Updated this week
• MaginnGroup / PyLAT
  ☆111Updated 3 years ago
• avishart / CP2K_Editor
  CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…
  ☆56Updated 6 years ago
• fenggo / I-ReaxFF
  I-ReaxFF: stand for Intelligent-Reactive Force Field
  ☆34Updated 2 weeks ago
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆96Updated 5 months ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆53Updated 7 years ago
• compchem-cybertraining / Tutorials_CP2K
  Tutorials on CP2K calculations
  ☆57Updated 3 years ago
• zhenxingwang / lammps-conp
  Constant potential method in LAMMPS
  ☆52Updated 2 years ago
• freitas-rodrigo / FreeEnergyLAMMPS
  Examples demonstrating how to reproduce the results in the paper.
  ☆60Updated 11 months ago
• materialsvirtuallab / mlearn
  Benchmark Suite for Machine Learning Interatomic Potentials for Materials
  ☆108Updated 3 years ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆149Updated last year
• akohlmey / topotools
  VMD plugin for manipulating topology information
  ☆40Updated 4 months ago
• peteboyd / lammps_interface
  automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
  ☆159Updated 2 years ago
• aiidateam / aiida-cp2k
  The CP2K plugin for the AiiDA workflow and provenance engine.
  ☆25Updated 2 weeks ago
• iRASPA / RASPA2
  Classical molecular simulation code
  ☆143Updated last year
• aoterodelaroza / critic2
  Analysis of quantum chemical interactions in molecules and solids.
  ☆112Updated this week
• dev-zero / cp2k-tools
  DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
  ☆26Updated 6 years ago
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆182Updated 8 months ago
• elcorto / pwtools
  pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…
  ☆71Updated 5 months ago
• WMD-group / MacroDensity
  Python package to analyse electron density & electrostatic potential grids
  ☆88Updated last year
• winterPack / ReaxFF-Optimization
  Training code used to optimize reaxff force field (via LAMMPS)
  ☆19Updated 8 years ago
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆122Updated 2 months ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆69Updated last month
• MarsalekGroup / aml
  A... M... L...
  ☆50Updated 3 years ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆86Updated last year
• omoultosEthTuDelft / OCTP
  On-the-fly calculation of Transport Properties
  ☆26Updated 2 years ago
• vasp-dev / py4vasp
  Python interface for VASP
  ☆87Updated this week
• 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.
  ☆64Updated 7 months ago