Starred repositories
std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DFT, and SF-Xs-TD-DFT)
The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry software package. The key feature of OpenMolcas is the multic…
Collection of 'compound scripts' for use with the ORCA quantum chemistry software
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
Chemical reaction network and systems biology interface for scientific machine learning (SciML). High performance, GPU-parallelized, and O(1) solvers in open source software.
Quantum chemistry and solid state physics software package
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …
A Virtual Machine for computational materials science
Gather of AI scripts for drug discovery. Django based
Open package with DL and ML tools for drug discovery. It is based in a 3 branch package: 2D-QSAR, 3D-QSAR, simulation+AI
Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science
A library to interface molecules and machine learning.
Deep learning meets molecular dynamics.
Variational Autoencoder for Dimensionality Reduction of Time-Series
A primer on software development best practices for computational chemistry
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Combining Psi4 and Numpy for education and development.
NWChem: Open Source High-Performance Computational Chemistry
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
A Python library for electronic structure pre/post-processing
About JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/@dr_k_ch…
ORCAunleashed provides a minimalistic python interface to the ORCA quantum chemistry package. Thus, ORCA jobs are easily automated via the python programming language.
A code for evolutionary optimization of PAW datasets especially for high-pressure applications
A python package to help with quantum espresso calculations. Prepares inputs, parses outputs, performs analysis.
A software for ssnmr shield tensors calculations based on GIPAW method, Visualization of theoretical and experimental spectra, Conformer Generator with Genetic Algorithm and Boltzmann Probability o…
BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.