Alternatives and similar repositories for iprPy:

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

• jochym / Elastic
  A module for ASE for elastic constants calculation.
  ☆41Updated 3 months ago
• SINGROUP / matid
  MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…
  ☆23Updated last year
• DallasTrinkle / Onsager
  Onsager coefficients for interstitial and vacancy-mediated diffusion
  ☆11Updated 3 months ago
• materialsvirtuallab / nano106
  Course materials for NANO 106 - Crystallography of Materials
  ☆34Updated 2 years ago
• bjmorgan / bsym
  A Basic Symmetry Module (Python)
  ☆17Updated 3 weeks ago
• materialsproject / pymatgen-db
  Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…
  ☆50Updated 3 weeks ago
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆48Updated last week
• LL8848 / viscosity_md
  Code for running NEMD simulation on LAMMPS and post-processing the results to compute viscosity
  ☆17Updated 4 years ago
• lmhale99 / atomman
  Atomistic Manipulation Toolkit
  ☆36Updated last month
• ashtonmv / twod_materials
  High throughput workflow tools for characterizing 2D materials in VASP.
  ☆21Updated last year
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆52Updated 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…
  ☆42Updated 4 months ago
• jkitchin / dft-book-espresso
  New version of dft-book for Quantum Espresso
  ☆44Updated 5 years ago
• BingqingCheng / Compute-absolute-Gibbs-free-energy
  This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …
  ☆18Updated 4 years ago
• CSIprinceton / workshop-july-2020
  Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020
  ☆22Updated 4 years ago
• ltalirz / asetk
  Toolkit using the Atomistic Simulation Environment (ASE)
  ☆19Updated 4 years ago
• lmhale99 / iprPy
  NIST Interatomic Potential Repository property calculation tools
  ☆12Updated 3 weeks ago
• abinit / pseudo_dojo
  Python framework for generating and validating pseudo potentials
  ☆44Updated last year
• pyscal / pyscal3
  More efficient and faster version of pyscal
  ☆21Updated 2 months ago
• diffpy / diffpy.structure
  Crystal structure container and parsers for structure formats.
  ☆35Updated 5 months ago
• costrouc / dftfit
  Interatomic potential creating using DFT training data.
  ☆28Updated 5 years ago
• ttadano / ALM
  ☆19Updated 11 months ago
• msg-byu / autoGR
  Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density
  ☆38Updated 8 months ago
• uw-cmg / MAST
  MAterials Simulation Toolkit for use with pymatgen
  ☆17Updated last year
• elcorto / pwtools
  pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…
  ☆68Updated 9 months ago
• pmla / auguste
  Minimum-strain symmetrization of Bravais lattices
  ☆17Updated 4 years ago
• dgehringer / sqsgenerator
  A command line tool written in Python/C++ for finding optimized SQS structures
  ☆46Updated last week
• enze-chen / grip
  Grand canonical optimization of grain boundary phases.
  ☆19Updated this week
• aiida-phonopy / aiida-phonopy
  Phonon for AiiDA
  ☆19Updated 2 months ago
• aiidalab / aiidalab
  Implements core functions for AiiDAlab.
  ☆16Updated last week