usnistgov / iprPyLinks
NIST Interatomic Potential Repository property calculation tools
☆24Updated 3 weeks ago
Alternatives and similar repositories for iprPy
Users that are interested in iprPy are comparing it to the libraries listed below
Sorting:
- A module for ASE for elastic constants calculation.☆46Updated 7 months ago
- Course materials for NANO 106 - Crystallography of Materials☆35Updated 3 years ago
- Atomistic Manipulation Toolkit☆36Updated this week
- Materials informatics framework for ab initio data repositories☆18Updated 3 years ago
- 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
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆46Updated this week
- Python framework for generating and validating pseudo potentials☆45Updated last year
- MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…☆23Updated last year
- Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…☆26Updated this week
- Crystal structure container and parsers for structure formats.☆34Updated last month
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆64Updated 11 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 3 months ago
- First-principles statistical mechanical software for the study of multi-component crystalline solids☆113Updated last year
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆33Updated this week
- Specification of a common REST API for access to materials databases☆94Updated last month
- A simulation package of phonon-phonon interaction related properties☆143Updated this week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 8 months ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆88Updated 2 months ago
- Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59☆73Updated 2 weeks ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 5 years ago
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆13Updated 7 months ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆39Updated last year
- ASE density-functional tight-binding calculator☆67Updated 7 months ago
- Thermodynamic Phase Diagram Generator☆55Updated 3 years ago
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- Make periodic table map plots and pettifor-style trend plots.☆28Updated 7 years ago
- Atomistic Manipulation Toolkit☆90Updated 3 weeks ago
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆75Updated last year