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:
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 8 months ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆29Updated 5 years ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆74Updated 2 months ago
- Export Eigenvectors from Phonopy format to VESTA☆51Updated 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
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆34Updated last year
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆26Updated 5 years ago
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆32Updated 3 weeks ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆28Updated 2 years ago
- ☆62Updated 3 years ago
- A code for generating irreducible site-occupancy configurations☆53Updated 2 years ago
- Visualize vibrational modes from VASP calculations☆45Updated last year
- Occupation matrix control modification VASP☆53Updated 6 years ago
- ☆61Updated last year
- Site-Occupation Disorder☆47Updated 9 months ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆33Updated last year
- VASP Convergence Testing (for Energy & Dielectric Constants)☆55Updated 2 months ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆83Updated 8 months ago
- Implementation for computing nonradiative recombination rates in semiconductors☆49Updated 2 months ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆48Updated last week
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆64Updated 6 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆65Updated 2 months ago
- Fix lattice component(s) during relaxation in VASP☆136Updated 2 months ago
- Automatic search for the most stable magnetic state of a given structure☆25Updated 2 years ago
- Tools for Phono(3)py power users.☆34Updated 2 years ago
- some toolkits for VASP☆33Updated 4 years ago
- ☆42Updated last year
- quick analysis of vasp calculation☆38Updated last year
- ab-initio nonadiabatic molecular dynamics program☆116Updated last year
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆47Updated last year