Alternatives and similar repositories for dft-book-espresso:

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

• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆41Updated last month
• masayoshi-ogura / HDNNP
  high dimensional neural network potential
  ☆21Updated 2 years ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆52Updated 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
• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆61Updated last year
• rohskopf / modecode
  Massively parallel vibrational mode calculator.
  ☆23Updated 6 months ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆34Updated last week
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆84Updated this week
• SMTG-Bham / easyunfold
  Band structure unfolding made easy!
  ☆45Updated last week
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆59Updated 5 months ago
• tdep-developers / tdep
  The Temperature Dependent Effective Potentials (TDEP) code
  ☆73Updated 3 weeks ago
• compchem-cybertraining / Tutorials_Libra
  Tutorials showcasing various capabilities of Libra
  ☆21Updated this week
• ulissigroup / vasp-interactive
  ☆65Updated last year
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆66Updated this week
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆35Updated this week
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆46Updated last week
• materialsvirtuallab / snap
  Repository for spectral neighbor analysis potential (SNAP) model development.
  ☆37Updated 4 years ago
• maise-guide / maise
  MAISE Module for Ab Initio Structure Evolution (MAISE)
  ☆33Updated 7 months ago
• rashidrafeek / Quantum-ESPRESSO-scripts
  Python scripts to postprocess Quantum Espresso calclations.
  ☆18Updated 4 years ago
• Quantum-Dynamics-Hub / libra-code
  ☆51Updated this week
• libAtoms / GAP
  ☆41Updated last week
• argonne-lcf / active-learning-md
  Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…
  ☆27Updated 3 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆23Updated last year
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆21Updated 2 years ago
• lucydot / vesta_vectors
  A Python 3 script to visualise atomic displacement using the Vesta file format
  ☆17Updated 4 years ago
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆40Updated 2 months ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆40Updated 8 months ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆35Updated 5 months ago
• gcmt-group / sod
  Site-Occupation Disorder
  ☆39Updated last year
• marcobn / QETutorials
  Tutorials for Quantum Espresso
  ☆18Updated 2 years ago