Python Physical-chemistry Resources

Paperless-ngx Paperless-ngx is a document management system that transforms your physical documents into a searchable online archive so you can keep,

Sionna: An Open-Source Library for Next-Generation Physical Layer Research Sionna™ is an open-source Python library for link-level simulations of digi

Fixing Malfunctional Objects With Learned Physical Simulation and Functional Prediction Figure 1. Teaser. Introduction This paper studies the problem

GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation [OpenReview] [arXiv] [Code] The official implementation of GeoDiff: A Geome

asciiMOL A basic molecule viewer written in Python, using curses; Thus, meant for linux terminals. This is an alpha version, featuring: Opening defaul

ComPhy This repository holds the code for the paper. ComPhy: Compositional Physical Reasoning ofObjects and Events from Videos, (Under review) PDF Pro

The best way to use this material is by forking it by click the Fork button at the top, right corner. Then you will get your own copy to play with! Th

Pose Detection Project Description: Human pose estimation from video plays a critical role in various applications such as quantifying physical exerci

A Python application that helps users determine their calorie intake, and automatically generates customized weekly meal and workout plans based on metrics computed using their physical parameters

STARCH (Storm Tracking And Regional CHaracterization) STARCH computes regional extreme storm physical and moisture balance characteristics based on sp

DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and rapid exploration is supported through the use of autoplotting with carefully considered automatic data labelling and simplification options enabling production of publication quality plots.

PySDM PySDM is a package for simulating the dynamics of population of particles. It is intended to serve as a building block for simulation systems mo

DUQ is a python package for working with physical Dimensions, Units, and Quantities.

PhysConsts A Python package that provides physical constants. The code is being developed by Marc van der Sluys of the department of Astrophysics at t

Paperless-ng Paperless (click me) is an application by Daniel Quinn and contributors that indexes your scanned documents and allows you to easily sear

Reaction Mechanism Generator (RMG) Description This repository contains the Python version of Reaction Mechanism Generator (RMG), a tool for automatic

Chemicology Chemical Analysis Calculator, to solve problems efficiently by displaying whole solution. Go to releases for downloading .exe, .dmg, Linux

POPPY: Physical Optics Propagation in Python POPPY (Physical Optics Propagation in Python) is a Python package that simulates physical optical propaga

Code Artifacts Code artifacts for the submission "Mind the Gap! A Study on the Transferability of Virtual vs Physical-world Testing of Autonomous Driv

OctaDist Octahedral distortion calculator: A tool for calculating distortion parameters in coordination complexes. https://octadist.github.io/ Registe

naqs-for-quantum-chemistry This repository contains the codebase developed for the paper Autoregressive neural-network wavefunctions for ab initio qua

Documentation | External Resources | Datasets | Examples ChemicalX is a deep learning library for drug-drug interaction, polypharmacy side effect and

Python package for analyzing sensor-collected human motion data

Physical Anomalous Trajectory or Motion (PHANTOM) Dataset Description This dataset contains the six different classes as described in our paper[]. The

GebPy is a Python-based, open source tool for the generation of geological data of minerals, rocks and complete lithological sequences. The data can be generated randomly or with respect to user-defined constraints, for example a specific element concentration within minerals and rocks or the order of units within a complete lithological profile.

elemenpy Hello! elements.py is a small Python periodic table module that is used for calling certain information about an element. Installation Instal

MDAnalysis Repository README [*] MDAnalysis is a Python library for the analysis of computer simulations of many-body systems at the molecular scale,

LitMatter A template for rapid experimentation and scaling deep learning models on molecular and crystal graphs. How to use Clone this repository and

Flexible Networks for Learning Physical Dynamics of Deformable Objects (2021) By Jinhyung Park, Dohae Lee, In-Kwon Lee from Yonsei University (Seoul,

PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural ne

Cryptick is a stock ticker for cryptocurrency tokens, and a physical NFT. This repository includes tools and documentation for the Cryptick device.

p0znMITM ARP Poisoning Tool What is ARP? Address Resolution Protocol (ARP) is a protocol or procedure that connects an ever-changing IP address to a f

Official code of APHYNITY Augmenting Physical Models with Deep Networks for Complex Dynamics Forecasting (ICLR 2021, Oral) Yuan Yin*, Vincent Le Guen*

Principled S2R Dehazing This repository contains the official implementation for PSD Framework introduced in the following paper: PSD: Principled Synt

FCA: Learning a 3D Full-coverage Vehicle Camouflage for Multi-view Physical Adversarial Attack Case study of the FCA. The code can be find in FCA. Cas

Rotapy Purpose Generate Gaussian 09 input files for the rotamers of an input compound. Distance to the axis of rotation remains constant throughout th

freud Overview The freud Python library provides a simple, flexible, powerful set of tools for analyzing trajectories obtained from molecular dynamics

Polypharmacy - DDI - Synergy Survey The Survey Paper This repository accompanies our survey paper A Unified View of Relational Deep Learning for Polyp

This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.

RBSRICNN: Raw Burst Super-Resolution through Iterative Convolutional Neural Network An official PyTorch implementation of the RBSRICNN network as desc

Polypharmacy - DDI - Synergy Survey The Survey Paper This repository accompanies our survey paper A Unified View of Relational Deep Learning for Polyp

Cascade Drone Swarm Physical Demonstration Project Table of Contents About The Project Built With Getting Started Prerequisites Installation About The

Delayed Propagation Transformer: A Universal Computation Engine towards Practical Control in Cyber-Physical Systems Introduction Multi-agent control i

DQC: Differentiable Quantum Chemistry Differentiable quantum chemistry package. Currently only support differentiable density functional theory (DFT)

Physion: Evaluating Physical Prediction from Vision in Humans and Machines This repo contains code and data to reproduce the results in our paper, Phy

IsoGCN The official implementation of IsoGCN, presented in the ICLR2021 paper Isometric Transformation Invariant and Equivariant Graph Convolutional N

API to fetch elements of the periodic table in JSON format. Uses Pandas for dumping .csv data to .json and Flask for API Integration. Deployed on "pyt

Chemistry in python Resources Used The following items are not made by me! Click the words to go to the original source Periodic Tab Json - Used in -

Fermi softness calculation for Vienna Ab initio Simulation Package (VASP) Update 1.1.0: Big update: Rewrote the code. Use Bader atomic division instea

Phy-Q: A Benchmark for Physical Reasoning Cheng Xue*, Vimukthini Pinto*, Chathura Gamage* Ekaterina Nikonova, Peng Zhang, Jochen Renz School of Comput

PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.

nlcc Install pip install nlcc Must have Open-AI Codex key: export OPENAI_API_KEY=your key here then nlcc key bindings ctrl-w copy to clipboard (Note

Leibniz is a python package which provide facilities to express learnable partial differential equations with PyTorch

MolEncoder Molecular AutoEncoder in PyTorch Install $ git clone https://github.com/cxhernandez/molencoder.git && cd molencoder $ python setup.py insta

An Introduction to Deep Learning for the Physical Layer An usable PyTorch implementation of the noisy autoencoder infrastructure in the paper "An Intr

Deep Learning for Physical Processes: Integrating Prior Scientific Knowledge: Official Pytorch implementation of ICLR 2018 paper Deep Learning for Phy

Evidential Deep Learning for Guided Molecular Property Prediction and Discovery Ava Soleimany*, Alexander Amini*, Samuel Goldman*, Daniela Rus, Sangee

🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python and HoloViz Panel.

Physics-Aware Training (PAT) is a method to train real physical systems with backpropagation. It was introduced in Wright, Logan G. & Onodera, Tatsuhiro et al. (2021)1 to train Physical Neural Networks (PNNs) - neural networks whose building blocks are physical systems.

Summit Summit is a set of tools for optimising chemical processes. We’ve started by targeting reactions. What is Summit? Currently, reaction optimisat

Table of contents What is PEM? Overview Installation Usage Executable Library Telegram Bot Try OPEM in Your Browser! MATLAB Issues & Bug Reports Contr