AlexTan8

AlexTan8's Stars

• chembl/GLaDOS

  Web Interface for ChEMBL @ EMBL-EBI

  Language:JavaScript466

• mbello/dict-deep

  Very simple deep_set and deep_get functions to access nested dict structure using 'dotted strings' or lists as key

  Language:Python15

• marts/hdf5view

  Simple Qt/Python based viewer for HDF5 files

  Language:Python358

• GQCG/GQCP

  The Ghent Quantum Chemistry Package for electronic structure calculations

  Language:Jupyter Notebook3410

• fishjojo/pyscfad

  PySCF with auto-differentiation

  Language:C6314

• mcodev31/libmsym

  molecular point group symmetry lib

  Language:C7333

• UnixJunkie/FASMIFRA

  Molecular Generation by Fast Assembly of SMILES Fragments

  Language:OCaml508

• DmitryLyakh/CUDA_Tutorial

  Language:Cuda226

• wadejong/Summer-School-Materials

  Summer school and workshop on parallel computing funded by ECP, MolSSI and others - Summer school materials

  Language:C++67

• SiggiGue/hdfdict

  Helps h5py to dump and load dictionaries.

  Language:Python229

• garrettj403/SciencePlots

  Matplotlib styles for scientific plotting

  Language:Python7k700

• openmlsys/openmlsys-zh

  《Machine Learning Systems: Design and Implementation》- Chinese Version

  Language:TeX3.9k428

• rmcgibbo/openmm-cookbook

  A collection of code snippets for doing molecular simulations with OpenMM.

  95

• sbrodehl/MD-AlanineDipeptide

  Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis

  Language:Python131

• leeping/OpenMM-MD

  Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations

  Language:OpenEdge ABL246

• microsoft/AI2BMD

  AI-powered ab initio biomolecular dynamics simulation

  Language:Python16219

• google/differentiable-atomistic-potentials

  Automatically differentiable atomistic potentials for molecular simulations

  Language:Python5411

• gromacs/gromacs

  Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.

  Language:C++692321

• jax-md/jax-md

  Differentiable, Hardware Accelerated, Molecular Dynamics

  Language:Jupyter Notebook1.2k189

• bytedance/FermiNet_with_ECP

  An implementation combining FermiNet with effective core potential (ecp). For paper, see https://arxiv.org/abs/2108.11661.

  Language:Python152

• pd4d10/hashmd

  Hackable Markdown Editor and Viewer (WIP)

  Language:TypeScript4.3k303

• bytedance/jaqmc

  JAX accelerated Quantum Monte Carlo

  Language:Python418

• bytedance/markov-molecular-sampling

  Language:Python4813

• minio/minio

  MinIO is a high-performance, S3 compatible object store, open sourced under GNU AGPLv3 license.

  Language:Go46.6k5.4k

• gak/pycallgraph

  pycallgraph is a Python module that creates call graphs for Python programs.

  Language:Python1.8k335

• pyscf/pyscf

  Python module for quantum chemistry

  Language:Python1.2k564

• dftd3/simple-dftd3

  reimplementation of the DFT-D3 program

  Language:Fortran5124

• 7-sevens/Developer-Books

  编程开发相关书单列表整理

  3.9k1.4k

• yeasy/docker_practice

  Learn and understand Docker&Container technologies, with real DevOps practice!

  Language:Go24.7k5.7k

• XQuartz/XQuartz

  An X11 server and client libraries for macOS

  Language:Shell80253