A script depending on VASP output for calculating Fermi-Softness.

Related tags

Deep Learningvaspsolid-state-chemistrysolid-surface
Overview

Fermi softness calculation for Vienna Ab initio Simulation Package (VASP)

Update

  • 1.1.0: Big update:
    1. Rewrote the code.
    2. Use Bader atomic division instead of W-S division.
    3. No longer supported W-S division.
    4. Changed the output format of FSCAR.
    5. Support Fermi-Softness calculation of insulators and semiconductors. (experiment)
  • 1.0.1: Bug fixed. Change intergral to sum with weight.

Introduction

In 2016, Huang and Zhuang proposed the theory and applications of a concept dubbed "Fermi softness", which distinguishes itself by enabling prediction of surface reactivity with spatial as well as atomic resolution. Herein, we provide a script depending on Vienna Ab initio Simulation Package (VASP) output for calculating Fermi softness.

Dependency

Download script

Click to get script

Download tutorials

Click to get tutorials

Reference

What is Fermi-Softness

image

image

You might also like...
particle tracking model, works with the ROMS output file(qck.nc, his.nc)

particle-tracking-model-for-ROMS particle tracking model, works with the ROMS output file(qck.nc, his.nc) description this is a 2-dimensional particle

xusheng 1 Jan 11, 2022
SAS output to EXCEL converter for Cornell/MIT Language and acquisition lab

CORNELLSASLAB SAS output to EXCEL converter for Cornell/MIT Language and acquisition lab Instructions: This python code can be used to convert SAS out

null 2 Jan 26, 2022
UMT is a unified and flexible framework which can handle different input modality combinations, and output video moment retrieval and/or highlight detection results.

Unified Multi-modal Transformers This repository maintains the official implementation of the paper UMT: Unified Multi-modal Transformers for Joint Vi

Applied Research Center (ARC), Tencent PCG 84 Jan 4, 2023
Script utilizando OpenCV e modelo Machine Learning para detectar o uso de máscaras.
Script utilizando OpenCV e modelo Machine Learning para detectar o uso de máscaras.

Reconhecendo máscaras Este repositório contém um script em Python3 que reconhece se um rosto está ou não portando uma máscara! O código utiliza da bib

Maria Eduarda de Azevedo Silva 168 Oct 20, 2022
Python script for Linear, Non-Linear Convection, Burger’s & Poisson Equation in 1D & 2D, 1D Diffusion Equation using Standard Wall Function, 2D Heat Conduction Convection equation with Dirichlet & Neumann BC, full Navier-Stokes Equation coupled with Poisson equation for Cavity and Channel flow in 2D using Finite Difference Method & Finite Volume Method.

Navier-Stokes-numerical-solution-using-Python- Python script for Linear, Non-Linear Convection, Burger’s & Poisson Equation in 1D & 2D, 1D D

null 89 Jan 4, 2023
A python script to lookup Passport Index Dataset

visa-cli A python script to lookup Passport Index Dataset Installation pip install visa-cli Usage usage: visa-cli [-h] [-d DESTINATION_COUNTRY] [-f]

rand-net 16 Oct 18, 2022
MERLOT: Multimodal Neural Script Knowledge Models
MERLOT: Multimodal Neural Script Knowledge Models

merlot MERLOT: Multimodal Neural Script Knowledge Models MERLOT is a model for learning what we are calling "neural script knowledge" -- representatio

Rowan Zellers 190 Dec 22, 2022
A python script to convert images to animated sus among us crewmate twerk jifs as seen on r/196
A python script to convert images to animated sus among us crewmate twerk jifs as seen on r/196

img_sussifier A python script to convert images to animated sus among us crewmate twerk jifs as seen on r/196 Examples How to use install python pip i

null 41 Sep 30, 2022
Script that attempts to force M1 macs into RGB mode when used with monitors that are defaulting to YPbPr.

fix_m1_rgb Script that attempts to force M1 macs into RGB mode when used with monitors that are defaulting to YPbPr. No warranty provided for using th

Kevin Gao 116 Jan 1, 2023
Releases(1.2.0)
Owner
qslin
A casual programmer, who aims to have fun.
qslin
GitHub Repository
Similarity-based Gray-box Adversarial Attack Against Deep Face Recognition

Similarity-based Gray-box Adversarial Attack Against Deep Face Recognition Introduction Run attack: SGADV.py Objective function: foolbox/attacks/gradi

1 Jul 18, 2022
SegNet-Basic with Keras

SegNet-Basic: What is Segnet? Deep Convolutional Encoder-Decoder Architecture for Semantic Pixel-wise Image Segmentation Segnet = (Encoder + Decoder)

Yad Konrad 81 Jun 30, 2022
Locationinfo - A script helps the user to show network information such as ip address

Description This script helps the user to show network information such as ip ad

Roxcoder 1 Dec 30, 2021
Code for the paper "PortraitNet: Real-time portrait segmentation network for mobile device" @ CAD&Graphics2019

PortraitNet Code for the paper "PortraitNet: Real-time portrait segmentation network for mobile device". @ CAD&Graphics 2019 Introduction We propose a

265 Dec 01, 2022
An efficient PyTorch implementation of the evaluation metrics in recommender systems.

recsys_metrics An efficient PyTorch implementation of the evaluation metrics in recommender systems. Overview • Installation • How to use • Benchmark

Xingdong Zuo 12 Dec 02, 2022
An LSTM based GAN for Human motion synthesis

GAN-motion-Prediction An LSTM based GAN for motion synthesis has a few issues reading H3.6M data from A.Jain et al , will fix soon. Prediction of the

Amogh Adishesha 9 Jun 17, 2022
InDuDoNet+: A Model-Driven Interpretable Dual Domain Network for Metal Artifact Reduction in CT Images

InDuDoNet+: A Model-Driven Interpretable Dual Domain Network for Metal Artifact Reduction in CT Images Hong Wang, Yuexiang Li, Haimiao Zhang, Deyu Men

Hong Wang 4 Dec 27, 2022
A series of Python scripts to access measurements from Fluke 28X meters. Fluke IR Remote Interface required.

Fluke289_data_access A series of Python scripts to access measurements from Fluke 28X meters. Fluke IR Remote Interface required. Created from informa

3 Dec 08, 2022
This is an open solution to the Home Credit Default Risk challenge 🏡

Home Credit Default Risk: Open Solution This is an open solution to the Home Credit Default Risk challenge 🏡 . More competitions 🎇 Check collection

minerva.ml 427 Dec 27, 2022
MAVE: : A Product Dataset for Multi-source Attribute Value Extraction

The dataset contains 3 million attribute-value annotations across 1257 unique categories on 2.2 million cleaned Amazon product profiles. It is a large, multi-sourced, diverse dataset for product attr

Google Research Datasets 89 Jan 08, 2023
The code written during my Bachelor Thesis "Classification of Human Whole-Body Motion using Hidden Markov Models".

This code was written during the course of my Bachelor thesis Classification of Human Whole-Body Motion using Hidden Markov Models. Some things might

Matthias Plappert 14 Dec 06, 2022
MinkLoc3D-SI: 3D LiDAR place recognition with sparse convolutions,spherical coordinates, and intensity

MinkLoc3D-SI: 3D LiDAR place recognition with sparse convolutions,spherical coordinates, and intensity Introduction The 3D LiDAR place recognition aim

16 Dec 08, 2022
Official code for paper "Optimization for Oriented Object Detection via Representation Invariance Loss".

Optimization for Oriented Object Detection via Representation Invariance Loss By Qi Ming, Zhiqiang Zhou, Lingjuan Miao, Xue Yang, and Yunpeng Dong. Th

ming71 56 Nov 28, 2022
Training code and evaluation benchmarks for the "Self-Supervised Policy Adaptation during Deployment" paper.

Self-Supervised Policy Adaptation during Deployment PyTorch implementation of PAD and evaluation benchmarks from Self-Supervised Policy Adaptation dur

Nicklas Hansen 101 Nov 01, 2022
Isaac Gym Reinforcement Learning Environments

Isaac Gym Reinforcement Learning Environments

NVIDIA Omniverse 714 Jan 08, 2023
Tensorflow implementation of soft-attention mechanism for video caption generation.

SA-tensorflow Tensorflow implementation of soft-attention mechanism for video caption generation. An example of soft-attention mechanism. The attentio

Paul Chen 153 Nov 14, 2022
Optical Character Recognition + Instance Segmentation for russian and english languages

Распознавание рукописного текста в школьных тетрадях Соревнование, проводимое в рамках олимпиады НТО, разработанное Сбером. Платформа ODS. Результаты

Gerasimov Maxim 21 Dec 19, 2022
A dataset for online Arabic calligraphy

Calliar Calliar is a dataset for Arabic calligraphy. The dataset consists of 2500 json files that contain strokes manually annotated for Arabic callig

ARBML 114 Dec 28, 2022
Source code of the paper "Deep Learning of Latent Variable Models for Industrial Process Monitoring".

Source code of the paper "Deep Learning of Latent Variable Models for Industrial Process Monitoring".

Xiangyin Kong 7 Nov 08, 2022
Infrastructure as Code (IaC) for a self-hosted version of Gnosis Safe on AWS

Welcome to Yearn Gnosis Safe! Setting up your local environment Infrastructure Deploying Gnosis Safe Prerequisites 1. Create infrastructure for secret

Numan 16 Jul 18, 2022