maituoy / BayesianOpt4dftuLinks
☆39Updated 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☆49Updated 5 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆59Updated 3 weeks ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆24Updated 4 years ago
- quick analysis of vasp calculation☆36Updated last year
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆29Updated 7 months ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated last year
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated last month
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- Ferroelectric/Ferroelastic domain wall builder☆19Updated 8 months ago
- ☆49Updated 2 months ago
- Site-Occupation Disorder☆41Updated 2 months ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆60Updated 6 years ago
- ☆19Updated 6 years ago
- DFT post processing tools☆24Updated 11 months ago
- Visualize vibrational modes from VASP calculations☆41Updated 5 months ago
- ☆24Updated last month
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated 2 months ago
- A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.☆37Updated 8 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆43Updated last year
- A lite tool for monitoring convergence in VASP relaxation☆16Updated 11 months ago
- some toolkits for VASP☆30Updated 4 years 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
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- ☆44Updated 8 months ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆25Updated 5 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
- LAMMPS interface for phonon calculations using phonopy☆87Updated 9 months ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆43Updated last year
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year