WeibinChu / CA-NAC
Concentric Approximation - Non-adiabatic Coupling
☆24Updated 2 months ago
Alternatives and similar repositories for CA-NAC:
Users that are interested in CA-NAC are comparing it to the libraries listed below
- Export Eigenvectors from Phonopy format to VESTA☆40Updated 3 months ago
- Visualize vibrational modes from VASP calculations☆41Updated 3 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆57Updated last month
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆51Updated 2 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆54Updated 2 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated last year
- Occupation matrix control modification VASP☆45Updated 5 years ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆65Updated last year
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆26Updated 6 months ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆33Updated 2 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
- VASP Convergence Testing (for Energy & Dielectric Constants)☆54Updated last year
- ☆50Updated 2 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆78Updated last year
- ☆25Updated 2 years ago
- KPROJ: A Band Unfolding Program☆40Updated 2 months ago
- A VASP calculation monitor. Written in Rust☆27Updated 4 months ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆59Updated 5 years ago
- Fix lattice component(s) during relaxation in VASP☆116Updated 3 years ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆23Updated 4 years ago
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆114Updated 2 years ago
- ☆47Updated this week
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆60Updated 5 months ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated 3 weeks ago
- ab-initio nonadiabatic molecular dynamics program☆104Updated 11 months ago
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- Phonon anharmonicity analysis from molecular dynamics☆123Updated 5 months ago
- Tools for Phono(3)py power users.☆33Updated last year
- Defect structure-searching employing chemically-guided bond distortions☆90Updated 2 months ago
- LAMMPS interface for phonon calculations using phonopy☆85Updated 7 months ago