250 Open source projects that are alternatives of or similar to EzReson

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

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

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

C++ based DFT program for educational purposes

Notebook-integrated tools for molecular simulation and visualization

eXternal OPTimizer

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

Quantum chemistry program executor and IO standardizer (QCSchema).

Sparse Gaussian Process Potentials

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

chemical graph theory library for JavaScript

Open source stochastic quantum chemistry

Quantum Package : a programming environment for wave function methods

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

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

A curated list of Python packages related to chemistry

NWChem: Open Source High-Performance Computational Chemistry

Fermi quantum chemistry program

quantum-dynamics-hub.github.io/libra/index.html

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

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

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

Build Petri net models compositionally

Automated reaction pathway search for gas-phase molecules

Active Directory ACL Visualizer and Explorer - who's really Domain Admin?

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

A Python wrapper for the Chemistry Development Kit (CDK)

Everything you need to know about graph theory to ace a technical interview 🔥

Chemistry, Gamified

Mirror of Apache Chemistry OpenCMIS

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

Python API for the extended tight binding program package

Ideas for chemical similarity searches in MongoDB.

First implementation of the audio synchronization feature for Vidify, now obsolete

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

Bioclipse2 Core.

sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model

adcc: Seamlessly connect your program to ADC

🕸️ Graphs, finite fields and discrete dynamical systems in Kotlin

Fast Fourier transform in MicroPython's inline ARM assembler.

Estimate dynamic high-order correlations in multivariate timeseries data

Animation engine for explanatory chemistry videos

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

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

grim brings property graphs to the Nim language. Look around you: everything is a graph!

📚 social networks from novels

Python for chemoinformatics

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

Quantum Mechanical Bespoke Force Field Derivation Toolkit

A box-model that automatically creates and solves equations used to describe the evolution in atmospheric composition using Python with Numba and, optionally, Fortran.

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

periodic-table.io

extract and tweak data from electrochemical tests of cells

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

A multi-surface elastic collision force type for the d3-force simulation engine

Proton Exchange Membrane (PEM) Fuel Cell Dataset

Collection of ONCVPSP pseudopotentials for density-functional theory calculations

🌠 An interactive network analysis & visualization tool

GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

QE-GIPAW for Quantum-Espresso (official repository)