branchialspace

branchialspace's Stars

• Future-House/paper-qa

  High accuracy RAG for answering questions from scientific documents with citations

  Language:Python6.6k56287653

• MadcowD/ell

  A language model programming library.

  Language:Python5.5k52284324

• MilesCranmer/PySR

  High-Performance Symbolic Regression in Python and Julia

  Language:Python2.5k31243225

• materialsproject/pymatgen

  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 Project.

  Language:Python1.5k1121.4k871

• chaidiscovery/chai-lab

  Chai-1, SOTA model for biomolecular structure prediction

  Language:Python1.5k1691188

• fudan-generative-vision/dynamicPDB

  Dynamic Protein Data Bank

  Language:Python1.1k1412179

• Adamdad/kat

  Kolmogorov-Arnold Transformer: A PyTorch Implementation with CUDA kernel

  Language:Python643122136

• ccsb-scripps/AutoDock-Vina

  AutoDock Vina

  Language:C++63427306214

• usnistgov/jarvis

  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/watch?v=2-XHeC8gbeY

  Language:Python3182690125

• pycalphad/pycalphad

  CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.

  Language:Python30226238112

• lukasturcani/stk

  A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

  Language:Python2521120147

• febiosoftware/FEBio

  FEBio Suite Solver

  Language:C++187117569

• hjkgrp/molSimplify

  molSimplify code

  Language:Python175107149

• lh3/ropebwt3

  BWT construction and search

  Language:C104643

• lab-cosmo/sphericart

  Multi-language library for the calculation of spherical harmonics in Cartesian coordinates

  Language:C++7553713

• RagnarB83/ash

  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.

  Language:Python64412113

• tobacco-mofs/tobacco_3.0

  Language:Python4981329

• QChASM/AaronTools.py

  Python tools for automating routine tasks encountered when running quantum chemistry computations.

  Language:Python454208

• jrschmidt2/periodic-NBO

  Language:Fortran362518

• fudan-generative-vision/diffusion-genAI-course

  Course: Diffusion Generative AI for Computer Vision and Science

  31503

• grimme-lab/MindlessGen

  Mindless molecule generator in a Python package.

  Language:Python211453

• lucidrains/evolutionary-design-molecules

  Implementation of the algorithm detailed in paper "Evolutionary design of molecules based on deep learning and a genetic algorithm"

  Language:Python21301

• bafgreat/mofstructure

  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of building units

  Language:Jupyter Notebook18100

• RekerLab/ActiveDelta

  ActiveDelta applies our pairwise deep learning approach to predict property differences to molecular active learning tasks.

  Language:Python8100

• parkjunkil/Genetic_Algorithm

  Data and scripts for screening of MOFs for hydrogen storage

  Language:Jupyter Notebook5202

• thunder-dft/thunder-ase

  The interface of ASE for FIREBALL.

  Language:Python4201

• MOFplus/lammps

  Public development project of the LAMMPS MD software package

  Language:C++2113

• MOFplus/lammps_interface

  automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs

  Language:Python2202

• felixscherz/orca-rs

  Parser for ORCA output formats as a python extension

  Language:Rust1110

• tomfay/PyESPF

  ElectroStatic Potential Fitted Direct Reaction Field and Mean-Field QM/MM simulation tools. An add-on using PySCF.

  Language:Python11