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Starred repositories
DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
deepmodeling / GPUMD
Forked from brucefan1983/GPUMDGraphics Processing Units Molecular Dynamics
Official Repository for the Uni-Mol Series Methods
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
A collection of Nerual Network Models for chemistry
a package for developing machine learning-based chemically accurate energy and density functional models
Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adversarial Networks
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS
Subset of AmberTools, with updates and modifications
The reference interaction site model integrate calculator
Repository of Quantum Datasets Publicly Available
Using Streamlit's built-in function to easily create a molecule grid viewer, and then you can assemble any content you want.
Python toolkit for pre- and post-processing of FMO calculations
Open source neural network chess engine with GPU acceleration and broad hardware support.
mirror of https://svn.code.sf.net/p/open3dqsar/open3dqsar_svn/trunk
lc0docker: run lc0 chess client and lichess bot under Docker and Kubernetes
Atom package which lint python code with (flake8, mypy, pydocstyle, pylint)