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 3 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☆61Updated last week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆69Updated last year
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- ☆72Updated 2 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
- Band structure unfolding made easy!☆58Updated 2 weeks ago
- Python package to analyse electron density & electrostatic potential grids☆89Updated 2 years ago
- A plugin to AiiDA for running simulations with VASP☆60Updated last week
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆82Updated 7 months ago
- Site-Occupation Disorder☆47Updated 8 months ago
- Examples of using the Atomic Simulation Environment☆39Updated 9 years ago
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆76Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆43Updated 10 months ago
- A Python suite for manipulating VASP input and output☆48Updated last month
- A tool for finding optimized SQS structures tool written in C++☆60Updated 2 weeks ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆107Updated last week
- ☆36Updated 6 years ago
- A module for ASE for elastic constants calculation.☆47Updated 11 months ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆103Updated last year
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆108Updated 3 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 4 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Materials Interface: methods in computational materials science☆26Updated 8 years ago
- 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
- The Temperature Dependent Effective Potentials (TDEP) code☆96Updated last month
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week