msg-byu / enumlibLinks
Derivative structure enumeration library
☆77Updated 9 months ago
Alternatives and similar repositories for enumlib
Users that are interested in enumlib are comparing it to the libraries listed below
Sorting:
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year
- Defect structure-searching employing chemically-guided bond distortions☆105Updated 3 weeks ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last week
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆81Updated 3 months ago
- Phonon anharmonicity analysis from molecular dynamics☆130Updated last week
- ☆67Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆82Updated last month
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- ☆57Updated 3 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆87Updated last week
- Defect analysis modules for pymatgen☆54Updated last week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆102Updated last week
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆125Updated last week
- Python interface for VASP☆85Updated this week
- 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
- ☆93Updated 9 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆62Updated 2 weeks ago
- Band structure unfolding made easy!☆55Updated 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…☆72Updated last year
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year
- A module for ASE for elastic constants calculation.☆46Updated 7 months ago
- A for finding optimized SQS structures tool written in C++☆50Updated this week
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆102Updated last year
- A grain boundary generation code☆74Updated 2 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 5 years ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Updated 2 months ago