usnistgov / iprPyLinks
NIST Interatomic Potential Repository property calculation tools
☆24Updated 4 months ago
Alternatives and similar repositories for iprPy
Users that are interested in iprPy are comparing it to the libraries listed below
Sorting:
- Atomistic Manipulation Toolkit☆36Updated 3 months ago
- A module for ASE for elastic constants calculation.☆47Updated 10 months ago
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆13Updated 10 months ago
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆51Updated last week
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆35Updated this week
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 6 months ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆46Updated last week
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- Course materials for NANO 106 - Crystallography of Materials☆36Updated 3 years ago
- Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…☆26Updated last month
- Thermodynamic Phase Diagram Generator☆55Updated 3 years ago
- A Python library to calculate elastic properties of materials.☆59Updated 4 months ago
- Crystal structure container and parsers for structure formats.☆35Updated 2 weeks ago
- Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59☆76Updated 2 weeks ago
- Defect analysis modules for pymatgen☆59Updated last week
- Library for Bayesian error estimation functionals for use in density functional theory codes☆27Updated 2 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- ☆21Updated last year
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 3 years ago
- This code contributes to predict any properties (heat of formation and crystal data) from a DFT learning database by a supervised machine…☆10Updated 4 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 3 months ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆91Updated last month
- MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…☆23Updated 2 years ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆40Updated 5 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆67Updated last year
- New version of dft-book for Quantum Espresso☆46Updated 5 years ago
- ASE density-functional tight-binding calculator☆68Updated 10 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated 2 months ago