The Temperature Dependent Effective Potentials (TDEP) code
☆101Mar 12, 2026Updated last week
Alternatives and similar repositories for tdep
Users that are interested in tdep are comparing it to the libraries listed below
Sorting:
- TDEP Tutorials☆35Jun 1, 2025Updated 9 months ago
- ☆21Dec 19, 2024Updated last year
- Ab initio simulator for thermal transport and lattice anharmonicity☆186Mar 4, 2026Updated 2 weeks ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆73Feb 20, 2026Updated last month
- ☆13Dec 14, 2024Updated last year
- Generate symmetrized force constants☆27Updated this week
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆77Nov 17, 2025Updated 4 months ago
- Tools for Phono(3)py power users.☆36Oct 23, 2023Updated 2 years ago
- D3Q + thermal2☆26Nov 3, 2025Updated 4 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆48May 6, 2024Updated last year
- Compressive sensing lattice dynamics☆32Feb 20, 2025Updated last year
- Band structure unfolding made easy!☆61Mar 1, 2026Updated 2 weeks ago
- Phonon code☆466Updated this week
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Nov 8, 2022Updated 3 years ago
- URL links to phonondb data☆34Feb 16, 2026Updated last month
- Phonon anharmonicity analysis from molecular dynamics☆137Oct 2, 2025Updated 5 months ago
- Suite of Python scripts for Perturbo testing and postprocessing☆16Oct 2, 2025Updated 5 months ago
- A simulation package of phonon-phonon interaction related properties☆160Updated this week
- ☆105Feb 23, 2026Updated 3 weeks ago
- LAMMPS interface for phonon calculations using phonopy☆90Nov 5, 2025Updated 4 months ago
- Defect structure-searching employing chemically-guided bond distortions☆115Mar 4, 2026Updated 2 weeks ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆240Mar 6, 2026Updated 2 weeks ago
- atomate2 is a library of computational materials science workflows☆288Updated this week
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- An efficient deterministic solver for phonon BTE☆34Jan 12, 2026Updated 2 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Jan 26, 2026Updated last month
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆19Mar 4, 2026Updated 2 weeks ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆183Updated this week
- A high-performance framework for solving phonon and electron Boltzmann equations☆120Feb 28, 2026Updated 3 weeks ago
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated last month
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52May 9, 2025Updated 10 months ago
- A tool for finding optimized SQS structures tool written in C++☆65Mar 14, 2026Updated last week
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆29Nov 14, 2023Updated 2 years ago
- Wavelike and Particlelike Phonon Transport (WPPT) Solver☆29Dec 10, 2024Updated last year
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆20Mar 13, 2023Updated 3 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆78Mar 13, 2026Updated last week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆45Sep 4, 2025Updated 6 months ago