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.
☆51Updated last week
Alternatives and similar repositories for pymatgen-db
Users that are interested in pymatgen-db are comparing it to the libraries listed below
Sorting:
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆70Updated last year
- Defect analysis modules for pymatgen☆61Updated 2 weeks ago
- Examples of using the Atomic Simulation Environment☆39Updated 9 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆58Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 4 years ago
- Derivative structure enumeration library☆81Updated last year
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆112Updated last week
- A Python library and command line interface for automated free energy calculations☆86Updated this week
- Python package to analyse electron density & electrostatic potential grids☆89Updated last month
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆77Updated 2 years ago
- ☆73Updated 2 years ago
- General purpose tools for high-throughput catalysis☆102Updated 8 months ago
- A module for ASE for elastic constants calculation.☆47Updated last month
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆44Updated 5 months ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆55Updated last month
- A plugin to AiiDA for running simulations with VASP☆60Updated 2 weeks ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆72Updated 8 months ago
- A Python suite for manipulating VASP input and output☆49Updated 3 months ago
- LAMMPS interface for phonon calculations using phonopy☆90Updated 3 months ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆105Updated last year
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Statistical Mechanics on Lattices☆92Updated last week
- A tool for finding optimized SQS structures tool written in C++☆62Updated last month
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- ☆36Updated 6 years ago
- Site-Occupation Disorder☆49Updated 10 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- ☆62Updated 3 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated last week
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆73Updated last year