Pinned Repositories
AbinitTutorials
directory with the solutions for the abinit tutorials
AICON2
AICON2: A program for calculating transport properties quickly and accurately (deformation potential)
aml
A... M... L...
amset
Electronic transport properties from first-principles calculations _ deformation potentail
ase_tools
Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.
atb2lammps
Convert files from the ATB repository to LAMMPS format
AtomicContributions
Vizualisation of Atomic Contributions to Phonon Modes
atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
similt's Repositories
similt/aml
A... M... L...
similt/burai
BURAI, a GUI system of Quantum ESPRESSO
similt/charge_transport_package
The charge transport package assists to perform charge transport simulations in organic solar cells
similt/CoFFEE
Corrections for formation energy and eigenvalues for charged defect simulations
similt/DensityTool
DensityTool post-processing program for VASP
similt/DistortPerovskite
Script to generate distorted perovskite structures
similt/elastool
A toolkit for automatic calculation and analysis of elastic constants
similt/electronic-structure-visualization
Visualizations
similt/fatband-qe
To plot fatband with pdos
similt/Hefei-NAMD
ab-initio nonadiabatic molecular dynamics program
similt/IR
Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP
similt/MoS2-band-structure
Band structure of bulk 2H-phase MoS2
similt/mstar
Effective mass calculation with DFT
similt/nonrad
Implementation for computing nonradiative recombination rates in semiconductors
similt/NormalModeDisplacement-ORCA
similt/ordered_solvent
some tools used in the ordered solvent project
similt/perovskite-ML
Comparative Analysis of Machine Learning Approaches on the Prediction of the Electronic Properties of Perovskite: A Case Study of the ABX3 and A2BB’X6
similt/PolaronPathIntegrals.jl
An implementation of Feynman's variational path integral technique, written in Julia, for the determination of phenomenological properties of the electron in electronic materials.
similt/polytype
A set of tools and structures for modelling perovskite polytypes
similt/pybinding
Scientific Python package for tight-binding calculations in solid state physics
similt/pyQRC
Quick Reaction Coordinate using Python
similt/qha
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
similt/sod
Site-Occupation Disorder
similt/Spin-Texture-VASP
Spin Texture contains a C++-code as well as gnuplot scripts for generating and plotting spin textures
similt/tmc-frohlich
similt/Tutorials_CP2K
Tutorials on CP2K calculations
similt/vasp
New ASE compliant Python interface to VASP
similt/VASP-infrared-intensities
A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.
similt/VASP_MD_XDAT
This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz output.
similt/VASP_OPT_AXIS
Fix lattice component(s) during relaxation in VASP