usnistgov / iprPyLinks
NIST Interatomic Potential Repository property calculation tools
☆23Updated 4 months ago
Alternatives and similar repositories for iprPy
Users that are interested in iprPy are comparing it to the libraries listed below
Sorting:
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆13Updated 11 months ago
- A module for ASE for elastic constants calculation.☆47Updated 11 months ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- Atomistic Manipulation Toolkit☆36Updated 4 months ago
- A Basic Symmetry Module (Python)☆17Updated 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
- Defect analysis modules for pymatgen☆61Updated last week
- Crystal structure container and parsers for structure formats.☆35Updated last month
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆51Updated 3 weeks ago
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- ASE density-functional tight-binding calculator☆68Updated 11 months ago
- New version of dft-book for Quantum Espresso☆47Updated 5 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 7 months 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
- Course materials for NANO 106 - Crystallography of Materials☆36Updated 3 years ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆46Updated this week
- A physics computational framework for python and ipython☆38Updated 5 months ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A Python library to calculate elastic properties of materials.☆59Updated 5 months ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…☆26Updated 2 months ago
- Python framework for generating and validating pseudo potentials☆50Updated 2 years ago
- Materials informatics framework for ab initio data repositories☆18Updated 3 years ago
- A collection of crystal structures from first-principles simulations☆36Updated 5 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆35Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆76Updated last week
- High throughput workflow tools for characterizing 2D materials in VASP.☆22Updated 2 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
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 5 years ago