82 Open source projects that are alternatives of or similar to PyVibMS

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

Python API for the extended tight binding program package

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

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

The repository pymolschortucts contains the a collection of shortcuts that are loaded on startup of PyMOL. These shortcuts enable websearches from within PyMOL as well as many other convienent functions that make work in PyMOL more productive..

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

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

A distributed compute and database platform for quantum chemistry.

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

Quantum Mechanical Bespoke Force Field Derivation Toolkit

adcc: Seamlessly connect your program to ADC

Teaching Utility for Classical Atomistic Simulation.

Graph-based machine learning for chemical property prediction

🎉 Simple restricted Hartree-Fock code in Python

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

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

Fermi quantum chemistry program

🧬 An R package for visualizing molecular data in 3D

Pymolsnips is a library of PyMOL scripting language code fragments for several popular text editors.

(Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina

fast functionalisation of molecules

Examples used in youtube videos

A code generator for grid-based PDE solving on CPUs and GPUs

Variational Quantum Eigensolver with Fewer Qubits

A Python 3 package to efficiently compute non-Markovian open quantum systems.

Voxel-based fluid simulation engine for computer games

2D Fourier Transform of Nuclear Magnetic Resonance Imaging raw data

computational physics class taught at UNLV (Phys300)

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

Quantum Package : a programming environment for wave function methods

Semiempirical Extended Tight-Binding Program Package

Parsers and algorithms for computational chemistry logfiles

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

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

Deep learning quantum Monte Carlo for electrons in real space

(Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina

3D hotspot mutation proximity analysis tool

Repository of code notebooks for tutorials at IEEE Quantum Week (QCE20) https://qce.quantum.ieee.org/tutorials/

A program implementing Metropolis Monte Carlo for the 2D square-lattice Ising model and the spin block renormalization

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

Pseudofermion functional renormalization group solver for (frustrated) quantum magnets in two and three spatial dimensions.

Repo of resources to help learn about quantum computing.

ExaDG - High-Order Discontinuous Galerkin for the Exa-Scale

General purpose tools for high-throughput catalysis

NWChem: Open Source High-Performance Computational Chemistry

Sup bois, here's my work

Accurate Neural Network Potential on PyTorch

Notebook-integrated tools for molecular simulation and visualization

Introductions to key concepts in quantum machine learning, as well as tutorials and implementations from cutting-edge QML research.

Gauge-including magnetically induced currents.

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids.

⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages

A Python wrapper for PaDEL-Descriptor software

Quantum mechanic mass spectrometry calculation program

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.

Deep Tensor Neural Network

A Software to interactively edit data in a graphical manner

screenlamp is a Python toolkit for hypothesis-driven virtual screening

Quantum chemistry program executor and IO standardizer (QCSchema).