Alternatives and similar repositories for ase-espresso

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

• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆66Updated 8 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated last week
• environ-developers / Environ
  A fortran package and library for continuum embedding calculations in materials and molecules
  ☆20Updated this week
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆71Updated last month
• materialsproject / pymatgen-db
  Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…
  ☆51Updated last week
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆68Updated last year
• chrisjsewell / ase-notebook
  Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
  ☆34Updated 2 years ago
• atomisticnet / xas-tools
  Tools related to X-ray absorption spectroscopy (XAS)
  ☆19Updated last year
• aiidateam / aiida-common-workflows
  A repository for the implementation of common workflow interfaces across materials-science codes and plugins
  ☆55Updated 11 months ago
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆20Updated 8 months ago
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆83Updated this 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 4 months ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆73Updated this week
• BingqingCheng / Compute-absolute-Gibbs-free-energy
  This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …
  ☆22Updated 5 years ago
• aiidateam / aiida-tutorials
  AiiDA tutorials web site
  ☆24Updated 2 weeks ago
• WMD-group / ASE-Tutorials
  Examples of using the Atomic Simulation Environment
  ☆37Updated 9 years ago
• AI-multimodal / Lightshow
  A one-stop-shop for handling data in computational spectroscopy
  ☆16Updated this week
• funkymunkycool / Cube-Toolz
  Python tool to manipulate Gaussian cube files
  ☆47Updated 2 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 last month
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆53Updated 2 years ago
• ulissigroup / vasp-interactive
  ☆69Updated 2 years ago
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆96Updated 4 months ago
• libAtoms / GAP
  ☆44Updated 2 weeks ago
• aoterodelaroza / critic2
  Analysis of quantum chemical interactions in molecules and solids.
  ☆110Updated last week
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆121Updated 2 months ago
• aiidaplugins / aiida-lammps
  LAMMPS plugin for AiiDA
  ☆25Updated this week
• nanotech-empa / aiida-gaussian
  AiiDA plugin for Gaussian quantum chemistry software
  ☆12Updated last week
• superstar54 / weas-widget
  A widget to visualize and edit atomic structures in Jupyter Notebook
  ☆39Updated 7 months ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆48Updated 3 years ago
• nomad-coe / electronic-parsers
  ☆23Updated this week