msg-byu / enumlibLinks
Derivative structure enumeration library
☆78Updated 10 months ago
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)☆64Updated last year
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Defect structure-searching employing chemically-guided bond distortions☆106Updated last month
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆81Updated 4 months ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆90Updated 2 weeks ago
- ☆69Updated 2 years ago
- Band structure unfolding made easy!☆56Updated last month
- ☆57Updated 3 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…☆74Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last month
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 7 months ago
- Site-Occupation Disorder☆44Updated 5 months ago
- A Python library and command line interface for automated free energy calculations☆82Updated last week
- Python interface for VASP☆86Updated last week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆104Updated last month
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆103Updated last year
- Phonon anharmonicity analysis from molecular dynamics☆132Updated this week
- A for finding optimized SQS structures tool written in C++☆50Updated this week
- Examples demonstrating how to reproduce the results in the paper.☆58Updated 10 months ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 4 months ago
- ☆52Updated 11 months ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆67Updated 2 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Updated 2 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆63Updated last month
- A module for ASE for elastic constants calculation.☆46Updated 8 months ago