Alternatives and similar repositories for CRYSTALpytools

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

• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆65Updated 2 years ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆44Updated 11 months ago
• gcmt-group / sod
  Site-Occupation Disorder
  ☆49Updated 10 months ago
• dftbplus / skprogs
  Basic programs for generating Slater-Koster files for the DFTB-method
  ☆27Updated last year
• dakarhanek / VASP-infrared-intensities
  A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.
  ☆26Updated last year
• materials / mint
  Materials Interface: methods in computational materials science
  ☆26Updated 8 years ago
• SMTG-Bham / easyunfold
  Band structure unfolding made easy!
  ☆60Updated last month
• zglan / JADE-NAMD
  JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation
  ☆20Updated 4 years ago
• dgehringer / sqsgenerator
  A tool for finding optimized SQS structures tool written in C++
  ☆61Updated last month
• bjmorgan / py-sc-fermi
  py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…
  ☆30Updated 3 weeks ago
• JMSkelton / ModeMap
  A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.
  ☆47Updated last year
• QijingZheng / VaspVib2XSF
  Visualize vibrational modes from VASP calculations
  ☆45Updated last year
• jrschmidt2 / periodic-NBO
  ☆36Updated 6 years ago
• SMTG-Bham / ThermoParser
  A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…
  ☆52Updated 8 months ago
• rashidrafeek / Quantum-ESPRESSO-scripts
  Python scripts to postprocess Quantum Espresso calclations.
  ☆20Updated 5 years ago
• kumagai-group / pydefect_2d
  ☆16Updated 5 months ago
• ulissigroup / vasp-interactive
  ☆73Updated 2 years ago
• lucydot / vesta_vectors
  A Python 3 script to visualise atomic displacement using the Vesta file format
  ☆21Updated 5 years ago
• ShuangLeung / STM_2DScan
  STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…
  ☆15Updated 5 years ago
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆48Updated 3 weeks ago
• gabkrenzer / PhononFlow
  A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.
  ☆34Updated 3 years ago
• llnl / csld
  Compressive sensing lattice dynamics
  ☆32Updated 11 months ago
• r2stanton / pyrovskite
  A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.
  ☆31Updated last year
• henniggroup / GASP-python
  Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.
  ☆58Updated 2 years ago
• K4ys4r / BoltzTraP_Tools
  BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA
  ☆18Updated 4 years ago
• eminamitani / thermal_conductivity_code
  Allen-Feldman thermal conductivity compatible to GULP implementation
  ☆21Updated 10 months ago
• cmdlab / pyGWBSE
  python workflow for GW-BSE calculation
  ☆31Updated 2 years ago
• tdep-developers / tdep
  The Temperature Dependent Effective Potentials (TDEP) code
  ☆97Updated last week
• skelton-group / Phono3py-Power-Tools
  Tools for Phono(3)py power users.
  ☆35Updated 2 years ago
• tyst3273 / pynamic-structure-factor
  python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…
  ☆22Updated 5 months ago