Alternatives and similar repositories for atomistica

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

• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆67Updated 5 months ago
• elcorto / pwtools
  pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…
  ☆69Updated last month
• jochym / Elastic
  A module for ASE for elastic constants calculation.
  ☆45Updated 5 months ago
• potfit / potfit
  potfit force-matching code
  ☆38Updated last year
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆42Updated 6 months ago
• fermisurfaces / IFermi
  Fermi surface generation, analysis and visualisation.
  ☆95Updated 2 weeks ago
• nakib / elphbolt
  A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.
  ☆53Updated last week
• henniggroup / GASP-python
  Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.
  ☆57Updated last year
• shankar1729 / jdftx
  JDFTx: software for joint density functional theory
  ☆91Updated last month
• ltalirz / asetk
  Toolkit using the Atomistic Simulation Environment (ASE)
  ☆19Updated 5 years ago
• lmhale99 / atomman
  Atomistic Manipulation Toolkit
  ☆36Updated last week
• dwsideriusNIST / LAMMPS_Examples
  Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models
  ☆85Updated 3 years ago
• nuwan-d / LAMMPS_tutorials_for_short_courses
  Required LAMMPS and MATLAB files for several molecular dynamics simulations.
  ☆42Updated 3 years ago
• lingtikong / phana
  ☆27Updated last year
• vasp-dev / py4vasp
  Python interface for VASP
  ☆85Updated 3 weeks ago
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆119Updated 3 months ago
• abinit / abipy
  Open-source library for analyzing the results produced by ABINIT
  ☆121Updated this week
• orex / supercell
  The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
  ☆101Updated 11 months ago
• costrouc / dftfit
  Interatomic potential creating using DFT training data.
  ☆27Updated 5 years ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆52Updated 7 years ago
• mhoffman / kmos
  kMC on steroids: A vigorous attempt to make lattice kinetic Monte Carlo modelling easier
  ☆57Updated 7 years ago
• usnistgov / atomman
  Atomistic Manipulation Toolkit
  ☆90Updated last week
• materialsvirtuallab / nano106
  Course materials for NANO 106 - Crystallography of Materials
  ☆35Updated 3 years ago
• pylada / pylada-light
  A physics computational framework for python and ipython
  ☆38Updated this week
• libmbd / libmbd
  Many-body dispersion library
  ☆55Updated 9 months ago
• OrderN / CONQUEST-release
  Full public release of large scale and linear scaling DFT code CONQUEST
  ☆111Updated last week
• aiida-vasp / aiida-vasp
  A plugin to AiiDA for running simulations with VASP
  ☆55Updated this week
• dalcorso / thermo_pw
  Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
  ☆53Updated this week
• romerogroup / MechElastic
  A Python library to calculate elastic properties of materials.
  ☆59Updated 3 years ago
• kylebystrom / pawpyseed
  Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
  ☆33Updated 3 years ago