Alternatives and similar repositories for cp2k-tools:

Users that are interested in cp2k-tools are comparing it to the libraries listed below

• jrschmidt2 / periodic-NBO
  ☆36Updated 5 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated last year
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆36Updated 2 months ago
• MaterSim / vasprun
  quick analysis of vasp calculation
  ☆35Updated 10 months ago
• aiidateam / aiida-cp2k
  The CP2K plugin for the AiiDA workflow and provenance engine.
  ☆22Updated 2 weeks 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…
  ☆54Updated 5 years ago
• JaGeo / IR
  Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP
  ☆29Updated 3 years ago
• winterPack / ReaxFF-Optimization
  Training code used to optimize reaxff force field (via LAMMPS)
  ☆19Updated 7 years ago
• dftbplus / skprogs
  Basic programs for generating Slater-Koster files for the DFTB-method
  ☆26Updated 2 months ago
• QijingZheng / VaspVib2XSF
  Visualize vibrational modes from VASP calculations
  ☆41Updated 3 months ago
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year
• PabloPiaggi / Crystallization-of-Silicon
  Tutorial: Crystallization of silicon using enhanced sampling simulations
  ☆17Updated 10 months ago
• JMSkelton / ModeMap
  A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.
  ☆41Updated 11 months ago
• JunboLu / CP2K_kit
  ☆14Updated 2 years ago
• r2stanton / pyrovskite
  A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.
  ☆26Updated 7 months ago
• rashidrafeek / Quantum-ESPRESSO-scripts
  Python scripts to postprocess Quantum Espresso calclations.
  ☆18Updated 5 years ago
• caizefeng / deltaspin
  A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP
  ☆28Updated 5 months ago
• SINGROUP / VASP
  Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.
  ☆20Updated 6 years ago
• materials / mint
  Materials Interface: methods in computational materials science
  ☆25Updated 8 years ago
• MaterSim / CMS
  Some ongoing projects in Zhu's group
  ☆28Updated last year
• QijingZheng / VaspPoscarMayavi
  Use 3D visualization software Mayavi to visualize VASP POSCAR file.
  ☆30Updated last year
• dakarhanek / VASP-infrared-intensities
  A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.
  ☆25Updated last year
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆21Updated 2 years ago
• sozykinsa / GUI4dft
  GUI4dft - first free SIESTA oriented GUI
  ☆24Updated 2 weeks ago
• aradi / SCPC-Method
  ☆25Updated 3 months ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆25Updated last month
• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆62Updated last year
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆51Updated 6 years ago
• QijingZheng / VASP_XDATCAR
  A python class for parsing VASP XDATCAR from molecular dynamics
  ☆24Updated 7 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆36Updated this week