abelcarreras / DynaPhoPy
Phonon anharmonicity analysis from molecular dynamics
☆121Updated 4 months ago
Alternatives and similar repositories for DynaPhoPy:
Users that are interested in DynaPhoPy are comparing it to the libraries listed below
- LAMMPS interface for phonon calculations using phonopy☆85Updated 6 months ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆78Updated last year
- A grain boundary generation code☆63Updated last year
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆54Updated 2 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆51Updated 3 weeks ago
- Fix lattice component(s) during relaxation in VASP☆115Updated 2 years ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆65Updated 11 months ago
- Occupation matrix control modification VASP☆45Updated 5 years ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆27Updated last year
- Electronic transport properties from first-principles calculations☆140Updated last week
- ab-initio nonadiabatic molecular dynamics program☆102Updated 9 months ago
- band plot using python matplotlib☆158Updated 4 months ago
- New ASE compliant Python interface to VASP☆127Updated 2 years ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆33Updated this week
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆56Updated 2 weeks ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆100Updated 7 months ago
- Defect structure-searching employing chemically-guided bond distortions☆88Updated last month
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆163Updated this week
- ☆48Updated 2 years ago
- ☆46Updated 11 months ago
- Derivative structure enumeration library☆66Updated 3 months ago
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆112Updated 2 years ago
- Effective Mass Calculator for Semiconductors☆105Updated 4 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆73Updated this week
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆56Updated last year
- Anharmonic Lattice Dynamics☆127Updated this week
- A python interface of NEP☆50Updated 2 months ago
- Band unfolding for phonons☆54Updated 4 months ago
- Export Eigenvectors from Phonopy format to VESTA☆38Updated 2 months ago
- Site-Occupation Disorder☆42Updated last year