Alternatives and similar repositories for cp2kdata

Users that are interested in cp2kdata are comparing it to the libraries listed below

• cp2k / cp2k-output-tools
  Python tools to handle CP2K output files
  ☆40Updated last week
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆98Updated 3 years ago
• cp2k / cp2k-input-tools
  Fully validating pure-python CP2K input file tools including preprocessing capabilities
  ☆55Updated this week
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆84Updated last year
• MaginnGroup / PyLAT
  ☆110Updated 2 years ago
• chenggroup / ai2-kit
  A toolkit featured artificial intelligence × ab initio for computational chemistry research.
  ☆73Updated last month
• VASPsol / VASPsol
  ☆61Updated 4 months ago
• dadaoqiuzhi / RMD_Digging
  RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…
  ☆46Updated 3 months ago
• freitas-rodrigo / FreeEnergyLAMMPS
  Examples demonstrating how to reproduce the results in the paper.
  ☆58Updated 10 months 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…
  ☆55Updated 6 years ago
• tamaswells / XDATCAR_toolkit
  XDATCAR_toolkit- A tool for convert XDATCAR to PDB
  ☆62Updated 6 years ago
• core-cof / CoRE-COF-Database
  ☆60Updated last year
• brucefan1983 / GPUMD-Tutorials
  Tutorials related to GPUMD
  ☆44Updated 4 months ago
• deepmodeling / reacnetgenerator
  an automatic reaction network generator for reactive molecular dynamics simulation
  ☆91Updated this week
• compchem-cybertraining / Tutorials_CP2K
  Tutorials on CP2K calculations
  ☆55Updated 3 years 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
• zhangylch / REANN
  ☆62Updated 9 months ago
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆68Updated last week
• zhenxingwang / lammps-conp
  Constant potential method in LAMMPS
  ☆51Updated 2 years ago
• winterPack / ReaxFF-Optimization
  Training code used to optimize reaxff force field (via LAMMPS)
  ☆19Updated 8 years ago
• by-student-2017 / lammps_education_reaxff_win
  ☆39Updated 7 months ago
• hellozhaoming / FCP-vasp-ase
  ASE interface for fully constant potential with VASP
  ☆35Updated 11 months ago
• fenggo / I-ReaxFF
  I-ReaxFF: stand for Intelligent-Reactive Force Field
  ☆34Updated this week
• abelcarreras / phonolammps
  LAMMPS interface for phonon calculations using phonopy
  ☆88Updated last year
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆82Updated last month
• atomly-materials-research-lab / GPTFF
  GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner
  ☆62Updated 5 months ago
• henniggroup / VASPsol
  Solvation model for the plane wave DFT code VASP.
  ☆159Updated last year
• bigd4 / PyNEP
  A python interface of NEP
  ☆61Updated 8 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆67Updated last year
• tgraphite / reax_tools
  A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.
  ☆62Updated this week