238 Open source projects that are alternatives of or similar to QCElemental

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

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Quantum chemistry program executor and IO standardizer (QCSchema).

stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)

Learn the basics of chemistry doing the tests and using the periodic table

🧪 A comprehensive chemistry library for Python.

In silico chemical library engine for high-accuracy chemical property prediction

Periodum: An Interactive, Open-Source Periodic Table!

A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.

Fermi quantum chemistry program

adcc: Seamlessly connect your program to ADC

periodic-table.io

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.

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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

Quantum Package : a programming environment for wave function methods

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

NWChem: Open Source High-Performance Computational Chemistry

Python API for the extended tight binding program package

Teaching Utility for Classical Atomistic Simulation.

A distributed compute and database platform for quantum chemistry.

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

eXternal OPTimizer

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

Notebook-integrated tools for molecular simulation and visualization

A PyMOL plugin for visualizing vibrations in molecules and solids

Sup bois, here's my work

Variational Quantum Eigensolver with Fewer Qubits

Tight-binding parameter fitting package (TBFIT) for Slater-Koster method

Collaboration space for working on data standards and guidance for the DSA

organic chemistry reaction prediction using NMT with Attention

A Python wrapper for PaDEL-Descriptor software

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Gauge-including magnetically induced currents.

Chemical Structure Builder with Swift & iOS ⚛️🧪

🧪📈 🐍. 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.

This repository houses the interactions, consultations and work management to support the maintenance of baselined components of the Consumer Data Right API Standards and Information Security profile.

GUI for OPEM library

Maintain an open standard for UI and promote its adherence and adoption.

Standards and Practices for Bitwise Industries

Coding Standards for the USC Biostats group

🎉 Simple restricted Hartree-Fock code in Python

A utility for validating and parsing Common Platform Enumeration (CPE) v2.2 and v2.3 as originally defined by MITRE and maintained by NIST

Deep Tensor Neural Network

NIST Biometric Image Software (Java Implementation)

A standalone Java 7 implementation of HMAC-based key derivation function (HKDF) defined in RFC 5869 first described by Hugo Krawczyk. HKDF follows the "extract-then-expand" paradigm which is compatible to NIST 800-56C Rev. 1 two step KDF

An open-source listing of cybersecurity technology mapped to the NIST Cybersecurity Framework (CSF)

Xoodyak, a lightweight and versatile cryptographic scheme implemented in Rust.

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

Quantum mechanic mass spectrometry calculation program

A Java library for calculating CVSSv2 and CVSSv3 scores and vectors

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

A curated list of Cheminformatics libraries and software.

A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.

⚗ A package useful for chemistry written in Python

active learning for accelerated high-throughput virtual screening

Tensorflow + Molecules = TensorMol

Python version of the amazing Reaction Mechanism Generator (RMG).