maituoy / BayesianOpt4dftu
☆38Updated last year
Alternatives and similar repositories for BayesianOpt4dftu
Users that are interested in BayesianOpt4dftu are comparing it to the libraries listed below
Sorting:
- Occupation matrix control modification VASP☆46Updated 5 years ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆28Updated 6 months ago
- A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.☆37Updated 7 months ago
- quick analysis of vasp calculation☆35Updated 11 months ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated last year
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆54Updated 2 years ago
- Automatic search for the most stable magnetic state of a given structure☆22Updated last year
- Export Eigenvectors from Phonopy format to VESTA☆43Updated 4 months ago
- Visualize vibrational modes from VASP calculations☆41Updated 3 months ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 2 years ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆23Updated 4 years ago
- KPROJ: A Band Unfolding Program☆40Updated 3 months ago
- DFT post processing tools☆24Updated 9 months ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆54Updated last year
- ☆36Updated 5 years ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated last month
- some toolkits for VASP☆29Updated 4 years ago
- ☆24Updated this week
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 2 weeks ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆58Updated last week
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆31Updated last year
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 9 years ago
- ☆28Updated 2 years ago
- A lite tool for monitoring convergence in VASP relaxation☆16Updated 10 months ago
- ☆48Updated 3 weeks ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆60Updated 5 years ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆61Updated 5 months ago
- ☆19Updated 5 years ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆65Updated last year
- Tools for Phono(3)py power users.☆33Updated last year