79 Open source projects that are alternatives of or similar to xtp

The source of the votca-csg and xtp packages

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

A PyMOL plugin for visualizing vibrations in molecules and solids

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

Teaching Utility for Classical Atomistic Simulation.

A distributed compute and database platform for quantum chemistry.

adcc: Seamlessly connect your program to ADC

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

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

Quantum Mechanical Bespoke Force Field Derivation Toolkit

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

Python API for the extended tight binding program package

screenlamp is a Python toolkit for hypothesis-driven virtual screening

A Python wrapper for PaDEL-Descriptor software

Graph-based machine learning for chemical property prediction

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

Gauge-including magnetically induced currents.

Examples used in youtube videos

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

Voxel-based fluid simulation engine for computer games

🧬 An R package for visualizing molecular data in 3D

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

NWChem: Open Source High-Performance Computational Chemistry

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

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

fast functionalisation of molecules

Accurate Neural Network Potential on PyTorch

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

Variational Quantum Eigensolver with Fewer Qubits

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

A Software to interactively edit data in a graphical manner

Deep learning quantum Monte Carlo for electrons in real space

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.

Quantum mechanic mass spectrometry calculation program

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

🎉 Simple restricted Hartree-Fock code in Python

2D Fourier Transform of Nuclear Magnetic Resonance Imaging raw data

Deep Tensor Neural Network

computational physics class taught at UNLV (Phys300)

Notebook-integrated tools for molecular simulation and visualization

Semiempirical Extended Tight-Binding Program Package

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

Quantum Package : a programming environment for wave function methods

Quantum chemistry program executor and IO standardizer (QCSchema).

Parsers and algorithms for computational chemistry logfiles

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

Repo of resources to help learn about quantum computing.

General purpose tools for high-throughput catalysis

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.

OpenFermion plugin to interface with the electronic structure package Psi4.

The electronic structure package for quantum computers.

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

Open source stochastic quantum chemistry

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

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

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

Fermi quantum chemistry program

Sup bois, here's my work

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