mbkumar / pycdtLinks
☆60Updated 3 years ago
Alternatives and similar repositories for pycdt
Users that are interested in pycdt are comparing it to the libraries listed below
Sorting:
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆63Updated 2 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 6 months ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Occupation matrix control modification VASP☆50Updated 6 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆81Updated 6 months ago
- LAMMPS interface for phonon calculations using phonopy☆88Updated last week
- Visualize vibrational modes from VASP calculations☆43Updated 9 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆47Updated last year
- Defect structure-searching employing chemically-guided bond distortions☆108Updated last week
- Band structure unfolding made easy!☆58Updated 3 weeks ago
- Implementation for computing nonradiative recombination rates in semiconductors☆50Updated last week
- A Python suite for manipulating VASP input and output☆48Updated last week
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆34Updated last year
- The Temperature Dependent Effective Potentials (TDEP) code☆93Updated last week
- ☆70Updated 6 months ago
- Export Eigenvectors from Phonopy format to VESTA☆49Updated 10 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- Site-Occupation Disorder☆46Updated 7 months ago
- Tools for Phono(3)py power users.☆34Updated 2 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆67Updated last year
- ☆56Updated last year
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆71Updated last month
- VASP Convergence Testing (for Energy & Dielectric Constants)☆56Updated last year
- Phonon anharmonicity analysis from molecular dynamics☆133Updated last month
- A lightweight python package for reading and writing VASP ML_AB files☆40Updated 8 months ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated 2 years ago
- ASE interface for fully constant potential with VASP☆40Updated last year
- Band unfolding for phonons☆58Updated last year
- ab-initio nonadiabatic molecular dynamics program☆115Updated 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