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
  ☆46Updated this week
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆100Updated 3 years ago
• MaginnGroup / PyLAT
  ☆112Updated 3 years ago
• cp2k / cp2k-input-tools
  Fully validating pure-python CP2K input file tools including preprocessing capabilities
  ☆56Updated 3 weeks ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆87Updated 2 years ago
• VASPsol / VASPsol
  ☆73Updated 8 months ago
• compchem-cybertraining / Tutorials_CP2K
  Tutorials on CP2K calculations
  ☆60Updated 4 years ago
• brucefan1983 / GPUMD-Tutorials
  Tutorials related to GPUMD
  ☆74Updated 2 weeks 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…
  ☆49Updated 7 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…
  ☆56Updated 6 years ago
• freitas-rodrigo / FreeEnergyLAMMPS
  Examples demonstrating how to reproduce the results in the paper.
  ☆70Updated 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
• tgraphite / reax_tools
  A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.
  ☆71Updated 2 months ago
• tamaswells / XDATCAR_toolkit
  XDATCAR_toolkit- A tool for convert XDATCAR to PDB
  ☆63Updated 6 years ago
• chenggroup / ai2-kit
  A toolkit featured artificial intelligence × ab initio for computational chemistry research.
  ☆85Updated last week
• ulissigroup / vasp-interactive
  ☆73Updated 2 years ago
• deepmodeling / reacnetgenerator
  an automatic reaction network generator for reactive molecular dynamics simulation
  ☆95Updated 3 weeks ago
• zhenxingwang / lammps-conp
  Constant potential method in LAMMPS
  ☆53Updated 2 years ago
• bigd4 / PyNEP
  A python interface of NEP
  ☆68Updated 2 months ago
• giorginolab / vmd_density_profile
  Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.
  ☆37Updated 2 years ago
• winterPack / ReaxFF-Optimization
  Training code used to optimize reaxff force field (via LAMMPS)
  ☆20Updated 8 years ago
• abelcarreras / phonolammps
  LAMMPS interface for phonon calculations using phonopy
  ☆90Updated 2 months ago
• fenggo / I-ReaxFF
  I-ReaxFF: stand for Intelligent-Reactive Force Field
  ☆36Updated 2 weeks ago
• lammpstutorials / lammpstutorials-inputs
  LAMMPS input from lammpstutorials.github.io
  ☆58Updated 3 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆72Updated last year
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆39Updated 2 weeks ago
• aboys-cb / NepTrainKit
  NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.
  ☆110Updated this week
• yuanyue-liu-group / CP-VASP
  ☆60Updated last year
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆50Updated 2 months ago
• hellozhaoming / FCP-vasp-ase
  ASE interface for fully constant potential with VASP
  ☆42Updated last year