186 Open source projects that are alternatives of or similar to CaBr2

Experiment with JS libraries with your browser's console

Web Interface for ChEMBL @ EMBL-EBI

Interface package for featurizing atomic structures

Straightforward (sound/multipurpose) reverberator

SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python

🧪 A comprehensive chemistry library for Python.

A Python Library for Energy Profile and Abstract Grid(2D/3D) plotting

Chemical 2D structure editor application/applet based on the Chemistry Development Kit

Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.

Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.

DLBFoam: An open-source dynamic load balancing model for fast reacting flow simulations in OpenFOAM. https://doi.org/10.1016/j.cpc.2021.108073

An experiment using Volume to reconstruct Pulp Fiction's dance scene in Augmented Reality

A library to interface molecules and machine learning.

A Python Toolkit for Managing a Large Number of Experiments

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

Automated reaction pathway search for gas-phase molecules

High fidelity benchmark runner

Graph-based molecule modeling toolkit for cheminformatics

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

A Python wrapper for the Chemistry Development Kit (CDK)

A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.

Build Petri net models compositionally

Interactive Periodic Table which I made with React.js and CSS Grid. I was trying to memorize all the elements and thought, hey can I make this peculiar layout with my current CSS skills? I finally did

Animation engine for explanatory chemistry videos

A library of free open source icons for science illustrations in biology and chemistry

Quantum Package : a programming environment for wave function methods

🔎 Monitor deep learning model training and hardware usage from your mobile phone 📱

Sparse Gaussian Process Potentials

🚀 Native Actors for Reason and OCaml

Python script to plot periodic trends as a heat map over the periodic table of elements

Haskell library containing isotopic masses and relative abundances for elements from Hydrogen to Bismuth and Thorium and Uranium (excluding Technetium and promethium), i.e., all elements with naturally-occurring isotopes.

Experimenting with special ratios to guide grids for composition

Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm

code for "A global pathway selection algorithm for the reduction of detailed chemical kinetic mechanisms" (Gao et al., CNF'16)

The official JavaScript library for MathType, the leading formula editor and equation writer for the web by Wiris

Library for mass spectrometry projects

Bioclipse2 Core.

Atomic - Periodic Table

periodic-table.io

A Tauri Typescript React Boilerplate that works out of the box.

Teaching Utility for Classical Atomistic Simulation.

Olympus: a benchmarking framework for noisy optimization and experiment planning

Using statistics to restore pixel art images.

GraphNVP: An Invertible Flow Model for Generating Molecular Graphs

Chemistry, Gamified

The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.

A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.

A standalone rewrite of FrogCraft, an IC2 Addon with theme of chemical industry, starting from scratch.

Ideas for chemical similarity searches in MongoDB.

A view that takes an original file and a text-form diff and displays it in a graphical form, and can selectively apply the modifications it contains.

Python for chemoinformatics

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

Chemoinformatics toolkit with support for inorganic molecules

chemical graph theory library for JavaScript

A PyTorch and TorchDrug based deep learning library for drug pair scoring.

A simple example for a view that displays a waveform illustrating a sound file's contents.

OPEM (Open Source PEM Fuel Cell Simulation Tool)

Mirror of Apache Chemistry OpenCMIS