msg-byu / enumlibLinks
Derivative structure enumeration library
☆81Updated last year
Alternatives and similar repositories for enumlib
Users that are interested in enumlib are comparing it to the libraries listed below
Sorting:
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆70Updated last year
- LAMMPS interface for phonon calculations using phonopy☆90Updated 3 months ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆83Updated 8 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆97Updated last week
- Defect structure-searching employing chemically-guided bond distortions☆112Updated last week
- Phonon anharmonicity analysis from molecular dynamics☆136Updated 4 months ago
- Band structure unfolding made easy!☆59Updated last month
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆58Updated 2 years ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆105Updated last year
- A tool for finding optimized SQS structures tool written in C++☆61Updated last month
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆65Updated 2 months ago
- Python package to analyse electron density & electrostatic potential grids☆89Updated 3 weeks ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- A plugin to AiiDA for running simulations with VASP☆60Updated last week
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆69Updated 3 months ago
- ☆73Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 4 years ago
- ☆62Updated 3 years ago
- 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 lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- A module for ASE for elastic constants calculation.☆47Updated last month
- ☆101Updated last year
- Python interface for VASP☆89Updated this week
- A Python library and command line interface for automated free energy calculations☆86Updated this 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
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Updated last month
- Site-Occupation Disorder☆49Updated 10 months ago
- Defect analysis modules for pymatgen☆61Updated last week
- Band unfolding for phonons☆58Updated last year
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 8 months ago