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).
☆55Jan 26, 2026Updated last month
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…☆52May 9, 2025Updated 10 months ago
- Electronic transport properties from first-principles calculations☆158Updated this week
- BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA☆18Mar 7, 2021Updated 5 years ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆26Aug 5, 2020Updated 5 years ago
- Quick tools for materials chemistry☆19May 29, 2024Updated last year
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆77Nov 17, 2025Updated 4 months ago
- Effective mass calculation with DFT☆16Jan 20, 2026Updated 2 months ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆186Mar 4, 2026Updated 2 weeks ago
- Magnetic critical temperature Calculator☆18Apr 2, 2024Updated last year
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆19Aug 2, 2023Updated 2 years ago
- ☆13Dec 14, 2024Updated last year
- Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code☆80Aug 3, 2025Updated 7 months ago
- Automatic search for the most stable magnetic state of a given structure☆25Feb 17, 2026Updated last month
- BoltzGnu Contains Gnuplot Scripts which allow to plot BoltzTraP Output Data☆17Apr 7, 2020Updated 5 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆36Apr 19, 2024Updated last year
- AICON2: A program for calculating transport properties quickly and accurately☆15Sep 25, 2023Updated 2 years ago
- Construct phonon tight-binding model and calculate its topological properties☆27Sep 15, 2019Updated 6 years ago
- A user friendly tools using Monte Carlo simulations for estimation of Curie temperature☆90Apr 3, 2025Updated 11 months ago
- Spin Texture contains a C++-code as well as gnuplot scripts for generating and plotting spin textures☆23Mar 12, 2022Updated 4 years ago
- Generate isosurface from density data☆14Mar 7, 2026Updated last week
- A software to calculate thermal conductivity quickly and accurately☆38Feb 20, 2020Updated 6 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆22Oct 15, 2024Updated last year
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆269Mar 9, 2026Updated last week
- ☆38Oct 8, 2019Updated 6 years ago
- First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures☆16Mar 5, 2024Updated 2 years ago
- some toolkits for VASP☆34Apr 30, 2021Updated 4 years ago
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 5 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Dec 5, 2021Updated 4 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Aug 6, 2021Updated 4 years ago
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆62Feb 27, 2026Updated 3 weeks ago
- Phonon anharmonicity analysis from molecular dynamics☆137Oct 2, 2025Updated 5 months ago
- TDEP Tutorials☆35Jun 1, 2025Updated 9 months ago
- A Python library for electronic structure pre/post-processing☆204Jan 29, 2026Updated last month
- The Temperature Dependent Effective Potentials (TDEP) code☆101Mar 12, 2026Updated last week
- WannierTools: An open-source software package for novel topological materials. Full documentation:☆327Jun 9, 2025Updated 9 months ago
- Python version ofthe BandUP code☆28Oct 14, 2024Updated last year
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆124Oct 23, 2022Updated 3 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages☆62Mar 11, 2022Updated 4 years ago