Animate molecular orbital transitions using Psi4 and Blender

Related tags

Deep LearningMOT
Overview

Molecular Orbital Transitions (MOT)

Animate molecular orbital transitions using Psi4 and Blender

Author: Maximilian Paradiz Dominguez, University of Amsterdam

Given a molecule, it will generate an animation depicting the wave function of an electron as it undergoes a Rabi cycle that moves the electron from one orbital into another. This can be useful for obtaining a visual representation of a simple electronic excitation in which the first excited state is well described by a single configuration, such as a HOMO -> LUMO transition.

This small program is meant to be an educational tool. It is written in a way that should allow you to adapt it to your particular needs. This program depends only on FOSS software.

Dependencies

Python

Psi4

Blender

FFmpeg

Python libraries:

numpy

scikit-image

Speed-Test - You can check your intenet speed using this tool

Speed-Test Tool By Hez_X AVAILABLE ON : Termux & Kali linux & Ubuntu (Linux E

Hez-X 3 Feb 17, 2022
Hypercomplex Neural Networks with PyTorch

HyperNets Hypercomplex Neural Networks with PyTorch: this repository would be a container for hypercomplex neural network modules to facilitate resear

Eleonora Grassucci 21 Dec 27, 2022
Revealing and Protecting Labels in Distributed Training

Revealing and Protecting Labels in Distributed Training

Google Interns 0 Nov 09, 2022
This repository contains the implementation of the paper: "Towards Frequency-Based Explanation for Robust CNN"

RobustFreqCNN About This repository contains the implementation of the paper "Towards Frequency-Based Explanation for Robust CNN" arxiv. It primarly d

Sarosij Bose 2 Jan 23, 2022
PointNetVLAD: Deep Point Cloud Based Retrieval for Large-Scale Place Recognition, CVPR 2018

PointNetVLAD: Deep Point Cloud Based Retrieval for Large-Scale Place Recognition PointNetVLAD: Deep Point Cloud Based Retrieval for Large-Scale Place

Mikaela Uy 294 Dec 12, 2022
This repository will be a summary and outlook on all our open, medical, AI advancements.

medical by LAION This repository will be a summary and outlook on all our open, medical, AI advancements. See the medical-general channel in the medic

LAION AI 18 Dec 30, 2022
Event-forecasting - Event Forecasting Algorithms With Python

event-forecasting Event Forecasting Algorithms Theory Correlating events in comp

Intellia ICT 4 Feb 15, 2022
Software & Hardware to do multi color printing with Sharpies

3D Print Colorizer is a combination of 3D printed parts and a Cura plugin which allows anyone with an Ender 3 like 3D printer to produce multi colored

343 Jan 06, 2023
PyTorch implementation of a collections of scalable Video Transformer Benchmarks.

PyTorch implementation of Video Transformer Benchmarks This repository is mainly built upon Pytorch and Pytorch-Lightning. We wish to maintain a colle

Xin Ma 156 Jan 08, 2023
Pytorch implementation for Semantic Segmentation/Scene Parsing on MIT ADE20K dataset

Semantic Segmentation on MIT ADE20K dataset in PyTorch This is a PyTorch implementation of semantic segmentation models on MIT ADE20K scene parsing da

MIT CSAIL Computer Vision 4.5k Jan 08, 2023
Complete-IoU (CIoU) Loss and Cluster-NMS for Object Detection and Instance Segmentation (YOLACT)

Complete-IoU Loss and Cluster-NMS for Improving Object Detection and Instance Segmentation. Our paper is accepted by IEEE Transactions on Cybernetics

290 Dec 25, 2022
This repository contains the code for the paper "PIFu: Pixel-Aligned Implicit Function for High-Resolution Clothed Human Digitization"

PIFu: Pixel-Aligned Implicit Function for High-Resolution Clothed Human Digitization News: [2020/05/04] Added EGL rendering option for training data g

Shunsuke Saito 1.5k Jan 03, 2023
A method to perform unsupervised cross-region adaptation of crop classifiers trained with satellite image time series.

TimeMatch Official source code of TimeMatch: Unsupervised Cross-region Adaptation by Temporal Shift Estimation by Joachim Nyborg, Charlotte Pelletier,

Joachim Nyborg 17 Nov 01, 2022
This is a JAX implementation of Neural Radiance Fields for learning purposes.

learn-nerf This is a JAX implementation of Neural Radiance Fields for learning purposes. I've been curious about NeRF and its follow-up work for a whi

Alex Nichol 62 Dec 20, 2022
Predictive Modeling on Electronic Health Records(EHR) using Pytorch

Predictive Modeling on Electronic Health Records(EHR) using Pytorch Overview Although there are plenty of repos on vision and NLP models, there are ve

81 Jan 01, 2023
Pytorch implementation of the paper "Optimization as a Model for Few-Shot Learning"

Optimization as a Model for Few-Shot Learning This repo provides a Pytorch implementation for the Optimization as a Model for Few-Shot Learning paper.

Albert Berenguel Centeno 238 Jan 04, 2023
SustainBench: Benchmarks for Monitoring the Sustainable Development Goals with Machine Learning

Datasets | Website | Raw Data | OpenReview SustainBench: Benchmarks for Monitoring the Sustainable Development Goals with Machine Learning Christopher

67 Dec 17, 2022
Exploring Versatile Prior for Human Motion via Motion Frequency Guidance (3DV2021)

Exploring Versatile Prior for Human Motion via Motion Frequency Guidance [Video Demo] [Paper] Installation Requirements Python 3.6 PyTorch 1.1.0 Pleas

Jiachen Xu 19 Oct 28, 2022
A data-driven approach to quantify the value of classifiers in a machine learning ensemble.

Documentation | External Resources | Research Paper Shapley is a Python library for evaluating binary classifiers in a machine learning ensemble. The

Benedek Rozemberczki 188 Dec 29, 2022
A Collection of Papers and Codes for ICCV2021 Low Level Vision and Image Generation

A Collection of Papers and Codes for ICCV2021 Low Level Vision and Image Generation

196 Jan 05, 2023