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/AtomicContributions
Vizualisation of Atomic Contributions to Phonon Modes
similt/atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
similt/Building-a-CNN-in-Keras-Tutorial
This notebook goes along with my CNN article on Medium
similt/castep-sumo-tutorial
similt/cm5charges
computes CM5 charges from ORCA output
similt/Defect-Formation-Calculation
similt/ElasticPOST
POST code for second order elastic constant
similt/geomConvert
A python utility to convert between XYZ and Z-matrix geometries.
similt/hybrid-perovskites
DFT optimised crystal structures of inorganic and hybrid halide perovskites
similt/Julia-Phonons
Julia codes to play with Phonons
similt/kramers-kronig-transformation
Calculate the real part of the dielectric function from the imaginary part for vasp users
similt/lammps_interface
automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
similt/machine_learning_perovskite_tutorial
Tutorial for performing machine learning to predict band gaps from the K computer double perovskite dataset
similt/normal-mode-displacer
Displace atomic coordinates along molecular normal modes.
similt/Occupation-matrix-control-in-VASP
Occupation matrix control modification VASP
similt/octahedral-rotation-perovskites
similt/Perovskite-Electronic-Structure-Feature-Python
Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".
similt/PerovskiteClassifier
Add Perovskite specific descriptors to existing data set by parsing empirical composition column into specific A,B,X site columns.
similt/Project_SOC_perovskite_intraband_relaxation
input and output files for simulation of intraband relaxation with/without SOC in perovskite MAPbI3 in tetragonal phase
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/pyprocar
A python package for analyzing PROCAR files obtained from VASP and Abinit
similt/pyqha
A python project for quasi-harmonic properties calculations
similt/RDF
A code to compute the radial distribution function
similt/SALMON
Scientific program for first-principles electron dynamics calculations
similt/SolarCellEfficiencyLimits
A couple pedagogical jupyter notebooks about theoretical efficiency limits on solar cells
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/sumo
Heavyweight plotting tools for ab initio calculations
similt/tlc
Trap-limited conversion efficiency
similt/VASP_scripts_procar
Some useful (mostly Python) scripts I use for postprocessing VASP. Generally not overlapping with the very nice VTST ones.