Alternatives and similar repositories for BayesianOpt4dftu:

Users that are interested in BayesianOpt4dftu are comparing it to the libraries listed below

• WatsonGroupTCD / Occupation-matrix-control-in-VASP
  Occupation matrix control modification VASP
  ☆44Updated 5 years ago
• MaterSim / vasprun
  quick analysis of vasp calculation
  ☆35Updated 7 months ago
• rehnd / VASP-plot-modes
  Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP
  ☆31Updated 9 months ago
• DerekDardzinski / vaspvis
  A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.
  ☆34Updated 4 months ago
• michelegalasso / automag
  Automatic search for the most stable magnetic state of a given structure
  ☆21Updated last year
• kavanase / vaspup2.0
  VASP Convergence Testing (for Energy & Dielectric Constants)
  ☆51Updated 9 months ago
• eminamitani / thermal_conductivity_code
  Allen-Feldman thermal conductivity compatible to GULP implementation
  ☆18Updated 3 weeks ago
• SMTG-Bham / ThermoParser
  A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…
  ☆51Updated last month
• kumagai-group / pydefect
  Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
  ☆54Updated 2 weeks ago
• caizefeng / deltaspin
  A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP
  ☆24Updated 2 months ago
• QijingZheng / VaspVib2XSF
  Visualize vibrational modes from VASP calculations
  ☆37Updated last week
• conodipaola / kg4vasp
  Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP
  ☆22Updated 4 years ago
• QijingZheng / VaspPoscarMayavi
  Use 3D visualization software Mayavi to visualize VASP POSCAR file.
  ☆28Updated last year
• yangjio4849 / TransOpt
  The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…
  ☆53Updated 2 years ago
• mogroupumd / aimd
  ☆41Updated 6 years ago
• dakarhanek / VASP-infrared-intensities
  A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.
  ☆23Updated 9 months ago
• pipidog / DFTtoolbox
  A toolbox for quickly build inputs and analyze results of DFT codes
  ☆41Updated last year
• jrschmidt2 / periodic-NBO
  ☆36Updated 5 years ago
• SINGROUP / VASP
  Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.
  ☆19Updated 5 years ago
• VASPsol / VASPsol
  ☆39Updated 10 months ago
• bigbrosci / q-robot
  ☆24Updated last year
• vaspkit / 1st_VASPKIT_CUP
  Source codes of the 1st VASPKIT-PAPATERA CUP Awards
  ☆25Updated 5 years ago
• FourPhonon / Fourthorder
  In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …
  ☆26Updated last year
• hellozhaoming / FCP-vasp-ase
  ASE interface for fully constant potential with VASP
  ☆29Updated 3 months ago
• gabkrenzer / PhononFlow
  A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.
  ☆31Updated 2 years ago
• chuanxun / StructurePrototypeAnalysisPackage
  Structure Prototype Analysis Package can analyze symmetry and compare similarity of a large number of atomic structures.
  ☆23Updated 2 years ago
• Chengcheng-Xiao / Tools
  DFT post processing tools
  ☆23Updated 6 months ago
• materialsvirtuallab / snap
  Repository for spectral neighbor analysis potential (SNAP) model development.
  ☆37Updated 4 years ago
• lxf-gzu / vasp_small_script
  ☆18Updated 5 years ago
• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆59Updated last year