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
Source code for ZePHyR: Zero-shot Pose Hypothesis Rating @ ICRA 2021

ZePHyR: Zero-shot Pose Hypothesis Rating ZePHyR is a zero-shot 6D object pose estimation pipeline. The core is a learned scoring function that compare

R-Pad - Robots Perceiving and Doing 18 Aug 22, 2022
PyTorch implementation of Advantage async actor-critic Algorithms (A3C) in PyTorch

Advantage async actor-critic Algorithms (A3C) in PyTorch @inproceedings{mnih2016asynchronous, title={Asynchronous methods for deep reinforcement lea

LEI TAI 111 Dec 08, 2022
Video-face-extractor - Video face extractor with Python

Python face extractor Setup Create the srcvideos and faces directories Put your

2 Feb 03, 2022
Code for the Paper "Diffusion Models for Handwriting Generation"

Code for the Paper "Diffusion Models for Handwriting Generation"

62 Dec 21, 2022
“英特尔创新大师杯”深度学习挑战赛 赛道3：CCKS2021中文NLP地址相关性任务

基于 bert4keras 的一个baseline 不作任何 数据trick 单模 线上 最高可到 0.7891 # 基础 版 train.py 0.7769 # transformer 各层 cls concat 明神的trick https://xv44586.git

孙永松 7 Dec 28, 2021
Official implementation of the paper "Topographic VAEs learn Equivariant Capsules"

Topographic Variational Autoencoder Paper: https://arxiv.org/abs/2109.01394 Getting Started Install requirements with Anaconda: conda env create -f en

T. Andy Keller 69 Dec 12, 2022
Visual dialog agents with pre-trained vision-and-language encoders.

Learning Better Visual Dialog Agents with Pretrained Visual-Linguistic Representation Or READ-UP: Referring Expression Agent Dialog with Unified Pretr

7 Oct 08, 2022
Clean Machine Learning, a Coding Kata

Kata: Clean Machine Learning From Dirty Code First, open the Kata in Google Colab (or else download it) You can clone this project and launch jupyter-

Neuraxio 13 Nov 03, 2022
OpenDILab RL Kubernetes Custom Resource and Operator Lib

DI Orchestrator DI Orchestrator is designed to manage DI (Decision Intelligence) jobs using Kubernetes Custom Resource and Operator. Prerequisites A w

OpenDILab 205 Dec 29, 2022
Graph Regularized Residual Subspace Clustering Network for hyperspectral image clustering

Graph Regularized Residual Subspace Clustering Network for hyperspectral image clustering

Yaoming Cai 5 Jul 18, 2022
Implements an infinite sum of poisson-weighted convolutions

An infinite sum of Poisson-weighted convolutions Kyle Cranmer, Aug 2018 If viewing on GitHub, this looks better with nbviewer: click here Consider a v

Kyle Cranmer 26 Dec 07, 2022
Pytorch version of VidLanKD: Improving Language Understanding viaVideo-Distilled Knowledge Transfer

VidLanKD Implementation of VidLanKD: Improving Language Understanding via Video-Distilled Knowledge Transfer by Zineng Tang, Jaemin Cho, Hao Tan, Mohi

Zineng Tang 54 Dec 20, 2022
Tree LSTM implementation in PyTorch

Tree-Structured Long Short-Term Memory Networks This is a PyTorch implementation of Tree-LSTM as described in the paper Improved Semantic Representati

Riddhiman Dasgupta 529 Dec 10, 2022
U-Net Implementation: Convolutional Networks for Biomedical Image Segmentation" using the Carvana Image Masking Dataset in PyTorch

U-Net Implementation By Christopher Ley This is my interpretation and implementation of the famous paper "U-Net: Convolutional Networks for Biomedical

Christopher Ley 1 Jan 06, 2022
A Traffic Sign Recognition Project which can help the driver recognise the signs via text as well as audio. Can be used at Night also.

Traffic-Sign-Recognition In this report, we propose a Convolutional Neural Network(CNN) for traffic sign classification that achieves outstanding perf

Mini Project 64 Nov 19, 2022
Age and Gender prediction using Keras

cnn_age_gender Age and Gender prediction using Keras Dataset example : Description : UTKFace dataset is a large-scale face dataset with long age span

XN3UR0N 58 May 03, 2022
source code of “Visual Saliency Transformer” (ICCV2021)

Visual Saliency Transformer (VST) source code for our ICCV 2021 paper “Visual Saliency Transformer” by Nian Liu, Ni Zhang, Kaiyuan Wan, Junwei Han, an

89 Dec 21, 2022
This repository contains the reference implementation for our proposed Convolutional CRFs.

ConvCRF This repository contains the reference implementation for our proposed Convolutional CRFs in PyTorch (Tensorflow planned). The two main entry-

Marvin Teichmann 553 Dec 07, 2022
Request execution of Galaxy SARS-CoV-2 variation analysis workflows on input data you provide.

SARS-CoV-2 processing requests Request execution of Galaxy SARS-CoV-2 variation analysis workflows on input data you provide. Prerequisites This autom

useGalaxy.eu 17 Aug 13, 2022
GNN4Traffic - This is the repository for the collection of Graph Neural Network for Traffic Forecasting

GNN4Traffic - This is the repository for the collection of Graph Neural Network for Traffic Forecasting

564 Jan 02, 2023