Pseudopotential converter from upf to psp8
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Updated
Jan 25, 2023 - Python
Pseudopotential converter from upf to psp8
A set of four quantum espresso simulation configurations to solve for various material/chemical properties.
Bayesian correction to DFT energetics for CO oxidation microkinetics
Similarity Assessment of Raman Arrays -- Quatitative matching scores between experimental and DFT Raman spectra using the WCCA metric
A python implementation of the Fundamental Measure Theory for hard-sphere mixture in classical Density Functional Theory
Density functional theory (DFT)-based Genetic algorithm (GA) code for structural optimization of supported nanoparticle model in a queueing system
Computational Materials Science Tool Kit
The simulated annealing algorithm that minimizes a cost function, which indicates the degree of matching between the force field (FF) and density-functional theory (DFT).
Python and Shell scripts related to the plots on the manuscript- Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts"
Post-processing scripts for VASP output files, with focus on gnuplot formats
Small package to load `vasprun.xml` files and get the data in a format to perform analysis on the spin-splitting of antiferromagnetic materials.
Catalyst Library for Material Discovery Studies, including Transition Metal and Transition Metal Derivatives. Materials are compiled from online open-source databases, as well as own calculations. A GUI is included for convenient input file generation. Please expect this to be updated regularly.
The Dark Matter Ab initio maGnon/phonon Interaction Calculator (DarkMAGIC) is a python package for computing DM interaction rates with collective excitations based on ab initio calculations of material properties.
Utilities for calculating the Hubbard U parameter
CrystalReader is a program to read and extract data from .castep, .cif and .phonon files, with the potential to be reused to read any kind of data files.
Computational tools for simulation of high-entropy alloy surfaces
Density functional theory: Quantum Espresso & Projected Electronic Band Structure
A Python program that computes the electronic densities and binding energies for isolated neutral atoms from an orbital-free density functional scheme based on polymer self-consistent field theory.
This repository provides documentation for running the Active Learning workflow for fitting Gaussian Approximation Potentials.
Command line interface to optimize parameters in ab initio calculations made with VASP
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