102 Open source projects that are alternatives of or similar to CatKit

A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.

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

⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.

Materials informatics framework for ab initio data repositories

Python package to aid materials design

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

NequIP is a code for building E(3)-equivariant interatomic potentials

Tools, utility, parsers useful in daily material science work

Predict materials properties using only the composition information!

Julia Catalyst.jl importers for various reaction network file formats like BioNetGen and stoichiometry matrices

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

A PyMOL plugin for visualizing vibrations in molecules and solids

GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems

This is an Open-Source, community-driven project for the creation of a documentation hub for Raspberry Pi and ARM Cardano Stake Pool Operators.

Sample python scripts for automation workflows for feature sets present in Catalyst Switching using openly available YANG data models

Two-dimensional materials manufacturing system

Quantum mechanic mass spectrometry calculation program

Chemical Reaction Neural Network

ShinyCMS is an open source CMS. This is the Perl version, built with Catalyst and DBIC. (There is also a Ruby on Rails version: www.github.com/denny/ShinyCMS-ruby)

Deep learning for crystal-structure recognition and analysis of atomic structures

Deep and Machine Learning for Microscopy

Tools to generate and study moment equations for any chemical reaction network using various moment closure approximations

SBML differential equation and chemical reaction model (Gillespie simulations) for Julia's SciML ModelingToolkit

A community managed site for Cardano Catalyst. Aiming to gather resources and serve as an information hub for the community

High Performance Computing Strategies for Boundary Value Problems

Graph-based machine learning for chemical property prediction

Java 8 combinatorics-related streams and other utilities

Quantum Mechanical Bespoke Force Field Derivation Toolkit

Python API for the extended tight binding program package

Collection of ONCVPSP pseudopotentials for density-functional theory calculations

Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

A combinatorics library for Julia

Periodic table, physical constants, and molecule parsing for quantum chemistry.

Translation of, and commentary on, Joyal's classic paper "Une théorie combinatoire des séries formelles" (A combinatorial theory of formal series)

Python code snippets from Discrete Mathematics for Computer Science specialization at Coursera

A framework for multi-task learning, where you may precondition tasks and compose them into bigger tasks. Conditional objectives and per-task evaluations and interpretations.

DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials

QUICK: A GPU-enabled ab intio quantum chemistry software package

screenlamp is a Python toolkit for hypothesis-driven virtual screening

A library for managing complex workflows in Swift

UF3: a python library for generating ultra-fast interatomic potentials

Mobile templates for .NET 7.0 / F# 7.0

Teaching Utility for Classical Atomistic Simulation.

Catalyst.Classification

Bringing (more) Combinatorics to Ruby.

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

Fast cartesian product

Advanced Combinatorics and Algebraic Number Theory Symbolic Computation library for JavaScript, Python

MOVED to https://github.com/crelies/AdvancedList | Advanced list with empty, error and loading state implemented with SwiftUI

Codes for text-mined solid-state reactions dataset

Quantum Package : a programming environment for wave function methods

Do you work with chemical reactors? Are you curious about them? ASALI is the open-source code that you are looking for. Chemical reactor models, transport/thermodynamic properties of gases, equilibrium calculations. ASALI couples all these features with an user friendly graphical interface. Modeling catalytic reactors has never been so easy.

Quickly generate, start and analyze benchmarks for molecular dynamics simulations.

An Ontology for the Materials Design Domain

Deep learning for molecules and materials book

A high-performance framework for solving phonon and electron Boltzmann equations

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages

Public release of data and code for materials synthesis generation

Combinatorics generator for JavaScript and Typescript.