QMol-grid provides a suite of routines for performing quantum-mechanical simulations in atomic and molecular systems.
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Updated
Jun 27, 2024 - HTML
QMol-grid provides a suite of routines for performing quantum-mechanical simulations in atomic and molecular systems.
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
A streamlit web app to help you with setting up DFT calculations for the RIPER module of TURBOMOLE and to analyze the results
Basic programs for generating Slater-Koster files for the DFTB-method
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
Python tools for automating routine tasks encountered when running quantum chemistry computations.
DFT-FE: Real-space DFT calculations using Finite Elements
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
Database used for retraining the ReaxFF force field for the inorganic compound LiF.
DFTB+ general package for performing fast atomistic simulations
Open-source library for analyzing the results produced by ABINIT
A C++ implementation of an OFDFT based molecular force field model.
NWChem: Open Source High-Performance Computational Chemistry
A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory
A poor man's density functional theory program
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
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