pkufjh Goto Github PK

abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

alphaflow

AlphaFold Meets Flow Matching for Generating Protein Ensembles

auto-web-template

This is the template for web auto process

decryptlogin

DecryptLogin: APIs for loginning some websites by using requests.

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deepks-kit

a package for developing machine learning-based chemically accurate energy and density functional models

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

deepqmc

Deep learning quantum Monte Carlo for electrons in real space

dflow

Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows as the workflow engine.

docker-files

dpdata

Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.

dpdispatcher

generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish

dpgen

The deep potential generator

epeautoreserve

北京大学/北大/PKU 智慧场馆 场地预约 自动化

ferminet

An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations

gencorr

Generalized Correlation based on mutual information

gpumd

Graphics Processing Units Molecular Dynamics

ipv6-hosts

jdcaptchacrack

Python + Selenium+chromedirver 破解京东登录滑块验证码

lammpscn2

[WIP] Refactoring lammpscn website

ml-in-condensed-matter-physics

mldl-md-dynamics

A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.

molecular_simulation

pku_venues_auto_book

智慧场馆自动预约（解决了滑块验证码识别问题）

pkuautosubmit

PKU一键出入校备案小工具

pkufjh.github.io

Personal website for Jiahao Fan

poscar2xsf

Convert a POSCAR-format-like file to a XSF file (visualized by XCrySDen)

protein_flow

This is the repo to generate data for training generative models for protein

qndxx-beijing

rid-feedstock

Conda package for rid-kit