86 Open source projects that are alternatives of or similar to molgw

Worship your favorite molecule by setting it as your wallpaper.

Installing and configuring Telegraf via Ansible for RedHat/Debian/Ubuntu/Windows/Suse.

OpenJij : Framework for the Ising model and QUBO.

2D 3D Time independent FDM Schrodinger equation solver for arbitrary shape of well

Working with molecular structures in pandas DataFrames

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A Javascript cheminformatics toolkit.

physics meets neural networks

Example ansible role for multiple OS with Windows support 😊. Can be tested in molecule.

Python implementation of Krotov's method for quantum optimal control

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Version 2020 (3.1) of Chem4Word - A Chemistry Add-In for Microsoft Word

Sup bois, here's my work

Quantum simulations of nonlinear spectroscopy and dynamics for molecular aggregates

A Schroedinger Equation solver in C++, with flexible basis definition

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A Well Maintained Repository On Quantum Computing Resources [Code+Theory] Updated Regularly During My Time At IBM, Qubit x Qubit And The Coding School's Introduction To Quantum Computing Course '21

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Provision basic metrics exporter for prometheus monitoring tool

Parallelized 3D FDTD Schrödinger Equation Solver

a simple tool for simulating trapped ion systems

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A library for creating fast and reactive Custom Elements

Une simulation de l'évolution d'un paquet d'onde gaussien

A python script that solves the one dimensional time-independent Schrodinger equation for bound states. The script uses a Numerov method to solve the differential equation and displays the desired energy levels and a figure with an approximate wave function for each of these energy levels.

A package to simplify working with symmetry-adapted quantum many-body bases. Provides a good foundation for writing custom exact diagonalization and variational Monte Carlo software

A mini-course offered to Undergrad physics students

A Python package for solving the coupled Maxwell-Bloch equations describing the nonlinear propagation of near-resonant light through thermal quantised systems such as atomic vapours.

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Docker Engine clustering using "Swarm Mode" and Ansible

High-Performance configuration patterns and recipes.

Python package for graph neural networks in chemistry and biology

Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.

Web-based 3D molecule editor and visualizer with molecular mechanics calculators.

This library tackles the construction and efficient execution of computational chemistry workflows

Deploy Prometheus Alertmanager service

🧪📈 🐍. 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.

Example project showing how to test Ansible roles with Molecule using Testinfra and a multiscenario approach with Docker, Vagrant & AWS EC2 as infrastructure providers

An open-source solver tool for the Maxwell-Bloch equations.

MoleculeKit: Your favorite molecule manipulation kit

A development environment for Java, Python, Node.js and Go built using Vagrant

The skeleton to create new ansible roles.

Quantum emulator of the IBM Quantum experience

Platform for analytics and monitoring

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Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

Examples for QuantumOptics.jl

Install and configure rsyslog on your system.

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

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Version 3 of Chem4Word - A Chemistry Add-In for Microsoft Word

Collection of data sets of molecules for a validation of properties inference

Interactive simulation of a quantum particle in 1D.

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Implementation of a fast exponential matrix for large matrices (full and sparse)