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/AbinitTutorials
directory with the solutions for the abinit tutorials
similt/Building-a-Spam-Filter
Example of a spam filter for SMS messages using the Naive Bayes algorithm.
similt/data_analysis
Analyzing NYC High School Data
similt/DMFTwDFT3
A framework to treat strongly correlated materials using beyond-DFT methods
similt/ElasticPOST
POST code for second order elastic constant
similt/emc
Effective Mass Calculator for Semiconductors
similt/Face-and-eyes-detection-using-Open-CV
similt/Hyperparameter-Optimization
In this project fundamentals of machine learning using the k-nearest neighbors algorithm is analysed.
similt/jeopardy
similt/kg4vasp
Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP
similt/kramers-kronig-transformation
Calculate the real part of the dielectric function from the imaginary part for vasp users
similt/learning-about-apis
similt/mobility
similt/ModSeminario_Py
Python version of the modified Seminario method code
similt/nciplot
Program for revealing non-covalent interactions
similt/Phonopy_VESTA
Export Eigenvectors from Phonopy format to VESTA
similt/Predicting-Bike-Rentals
In this project, I try to predict the total number of bikes people rented in a given hour in Washington, D.C. The District collects detailed data on the number of bicycles people rent by the hour and day.
similt/Predicting-House-Sale-Prices
In this course we learn linear regression model and selecting features. . We are terating on different features, with different types of cross validation that occurs
similt/PWSCFOutputToPOSCAR
Python script (command line executable) to take Quantum ESPRESSO pw.x vc-relax output (example: Si.Fd-3m.vc-relax.out) and generate VASP POSCAR file named [element].[symmetry group].POSCAR.VASP in file format below, converting vc-relax output alat from Bohr to Angstrom (multiply by 0.529177)
similt/pyVASP
python VASP command
similt/QUBEKit
Quantum Mechanical Bespoke Force Field Derivation Toolkit
similt/slabcc
SLABCC: Total energy correction code for charged periodic slab models
similt/STM_2DScan
STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric data from a file with CHGCAR/PARCHG format and then interpolates the data onto specified two-dimensional (2D) slice in an arbitrary xy-plane, which will be saved as a '.png' format file.
similt/Suscep
Code for calculation of magnetic susceptibility using exchange coupling constants
similt/tlc
Trap-limited conversion efficiency
similt/VASP-1
Practical guide on how to use VASP
similt/vasp-gaussian
Benchmark collection used for NREL's ESIF-HPC-2 procurement and acceptance.
similt/VASP-scripts
similt/VASPIN_GEN
A script to generate VASP input files including INCAR, KPOINTS, POTCAR and vasp_job.sh script.
similt/vibrational_modes
The python file contains a set of functions to extract vibrational modes, vibrational frequencies, create an xyz file of the modes and also to make a movie from an OUTCAR file. This code is particular useful for people perfoming quantum chemical calculations using VASP.