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.☆29Updated 4 years ago
- Export Eigenvectors from Phonopy format to VESTA☆49Updated 10 months ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆71Updated last week
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆32Updated last month
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 6 months ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆34Updated last year
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆62Updated 6 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 3 years 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
- Occupation matrix control modification VASP☆51Updated 6 years ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆47Updated last week
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆26Updated 5 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆81Updated 6 months ago
- Visualize vibrational modes from VASP calculations☆43Updated 10 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆63Updated 2 months ago
- Tools for Phono(3)py power users.☆34Updated 2 years ago
- some toolkits for VASP☆32Updated 4 years ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆32Updated 11 months ago
- Implementation for computing nonradiative recombination rates in semiconductors☆50Updated 2 weeks ago
- ☆60Updated last year
- A code for generating irreducible site-occupancy configurations☆51Updated last year
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆26Updated 6 years ago
- Ferroelectric/Ferroelastic domain wall builder☆23Updated last year
- ☆19Updated 6 years ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆56Updated last week
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆47Updated last year
- quick analysis of vasp calculation☆38Updated last year
- Fix lattice component(s) during relaxation in VASP☆126Updated 3 years ago
- ☆60Updated 3 years ago
- ☆70Updated 7 months ago