materialsproject / pymatgen-dbLinks
Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the creation of Materials Project-style databases for management of materials data.
☆50Updated 2 weeks ago
Alternatives and similar repositories for pymatgen-db
Users that are interested in pymatgen-db are comparing it to the libraries listed below
Sorting:
- Defect analysis modules for pymatgen☆55Updated last week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆103Updated 2 weeks ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆102Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- Library for Bayesian error estimation functionals for use in density functional theory codes☆26Updated 2 years ago
- A module for ASE for elastic constants calculation.☆46Updated 7 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- General purpose tools for high-throughput catalysis☆96Updated 3 months ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year
- A for finding optimized SQS structures tool written in C++☆50Updated this week
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆54Updated 10 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 2 weeks 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
- ☆68Updated 2 years ago
- Site-Occupation Disorder☆44Updated 5 months ago
- Derivative structure enumeration library☆77Updated 10 months ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- A Python library and command line interface for automated free energy calculations☆82Updated last month
- A plugin to AiiDA for running simulations with VASP☆56Updated this week
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- Examples of using the Atomic Simulation Environment☆37Updated 9 years ago
- Band structure unfolding made easy!☆55Updated 2 weeks ago
- Dealing with slabs for first principles calculations of surfaces☆64Updated 2 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- A Python suite for manipulating VASP input and output☆48Updated last month
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆75Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 5 years ago
- Specification of a common REST API for access to materials databases☆94Updated 2 months ago