maituoy / BayesianOpt4dftu
☆37Updated 9 months ago
Related projects ⓘ
Alternatives and complementary repositories for BayesianOpt4dftu
- Occupation matrix control modification VASP☆42Updated 5 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆30Updated 7 months ago
- quick analysis of vasp calculation☆35Updated 5 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆47Updated 3 weeks ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆48Updated 7 months ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆30Updated 2 years ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆22Updated 4 years ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆17Updated this week
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆51Updated 2 years ago
- Automatic search for the most stable magnetic state of a given structure☆20Updated last year
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆46Updated 3 months ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆72Updated last year
- ☆36Updated 5 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆28Updated last year
- ☆18Updated 5 years ago
- DFT post processing tools☆23Updated 4 months ago
- Visualize vibrational modes from VASP calculations☆37Updated 2 years ago
- A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.☆31Updated last month
- ☆24Updated last year
- KPROJ: A Band Unfolding Program☆35Updated 4 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆37Updated 6 months ago
- Export Eigenvectors from Phonopy format to VESTA☆35Updated last month
- Some useful vasp scripts and tools☆22Updated 4 years ago
- ☆46Updated 2 years ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆25Updated 5 years ago
- Implementation for computing nonradiative recombination rates in semiconductors☆41Updated last month
- some toolkits for VASP☆27Updated 3 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆21Updated 7 months ago
- ☆39Updated 6 years ago
- Band unfolding for phonons☆50Updated last month