yangjio4849 / TransOptLinks
The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical conductivities, and electronic thermal conductivities) by using (1) the momentum matrix method (Method 1) or (2) derivative method same as adopted in BoltzTrap (Method 2).
☆55Updated 3 years ago
Alternatives and similar repositories for TransOpt
Users that are interested in TransOpt are comparing it to the libraries listed below
Sorting:
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆28Updated 4 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 5 months ago
- Export Eigenvectors from Phonopy format to VESTA☆48Updated 9 months ago
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆30Updated last week
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆44Updated this week
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆28Updated last year
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆69Updated 3 months ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆32Updated 9 months ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆55Updated last year
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆33Updated last year
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 3 years ago
- Visualize vibrational modes from VASP calculations☆43Updated 8 months ago
- Occupation matrix control modification VASP☆50Updated 6 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆62Updated 6 years ago
- ☆57Updated 3 years ago
- A code for generating irreducible site-occupancy configurations☆49Updated last year
- Automatic search for the most stable magnetic state of a given structure☆24Updated 2 years ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆25Updated 5 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆63Updated last month
- Fix lattice component(s) during relaxation in VASP☆124Updated 3 years ago
- Site-Occupation Disorder☆44Updated 6 months ago
- Implementation for computing nonradiative recombination rates in semiconductors☆49Updated last week
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆81Updated 4 months ago
- Phonon anharmonicity analysis from molecular dynamics☆132Updated last week
- Tools for Phono(3)py power users.☆34Updated last year
- ab-initio nonadiabatic molecular dynamics program☆114Updated last year
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆47Updated last year
- Band unfolding for phonons☆57Updated 11 months ago
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆20Updated 5 years ago
- Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations☆30Updated 3 years ago