Alternatives and similar repositories for ase-espresso

Users that are interested in ase-espresso are comparing it to the libraries listed below

• chrisjsewell / ase-notebook
  Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
  ☆34Updated 3 years ago
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆68Updated 11 months ago
• superstar54 / weas-widget
  A widget to visualize and edit atomic structures in Jupyter Notebook
  ☆45Updated this week
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated this week
• aiidateam / aiida-common-workflows
  A repository for the implementation of common workflow interfaces across materials-science codes and plugins
  ☆55Updated last week
• elcorto / pwtools
  pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…
  ☆71Updated 7 months ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• berquist / chargemol
  2017-09-26 Linux source.
  ☆20Updated 4 years ago
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆43Updated 3 months ago
• environ-developers / Environ
  A fortran package and library for continuum embedding calculations in materials and molecules
  ☆20Updated 3 weeks ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆76Updated this week
• AI-multimodal / Lightshow
  A one-stop-shop for handling data in computational spectroscopy
  ☆17Updated last month
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆26Updated last week
• libAtoms / GAP
  ☆44Updated 2 months ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆53Updated 2 years ago
• aiidateam / aiida-tutorials
  AiiDA tutorials web site
  ☆24Updated 2 months ago
• funkymunkycool / Cube-Toolz
  Python tool to manipulate Gaussian cube files
  ☆49Updated 2 years ago
• ltalirz / asetk
  Toolkit using the Atomistic Simulation Environment (ASE)
  ☆20Updated 5 years ago
• dgehringer / sqsgenerator
  A tool for finding optimized SQS structures tool written in C++
  ☆60Updated last week
• aiidateam / aiida-cp2k
  The CP2K plugin for the AiiDA workflow and provenance engine.
  ☆25Updated 2 months ago
• WMD-group / ASE-Tutorials
  Examples of using the Atomic Simulation Environment
  ☆39Updated 9 years ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆86Updated last week
• atomisticnet / xas-tools
  Tools related to X-ray absorption spectroscopy (XAS)
  ☆19Updated last year
• ulissigroup / vasp-interactive
  ☆72Updated 2 years ago
• WMD-group / kgrid
  Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations
  ☆23Updated 3 years ago
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆76Updated 4 months ago
• pyiron / pylammpsmpi
  Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…
  ☆35Updated this week
• msg-byu / autoGR
  Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density
  ☆40Updated last year
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆48Updated 3 years ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆44Updated 3 weeks ago