yongleli Goto Github PK

abc

Modified ABC quantum reactive scattering program.

allen-tildesley

Sample code from Allen & Tildesley's Computer Simulation of Liquids, 1st Ed. See https://github.com/Allen-Tildesley/examples for modernized and updated examples from the 2nd edition.

apbs-pdb2pqr

APBS and PDB2PQR software

article

article by me

chemprop

cluster_monte_carlo

Exploration of metropolis-hastings (local) and Uli Wolff (cluster) algorithms on the Ising Model

computphys

Codes used in Computational Physics course, 2020-2021 winter

conformer-benchmark

Data and scripts for comprehensive benchmark of conformer relative energies

coursera-ml-andrewng-notes

吴恩达老师的机器学习课程个人笔记

d2l-zh

《动手学深度学习》

d3

A JavaScript visualization library for HTML and SVG.

data-science-teams

Miscellaneous Jupyter Notebooks for my course.

data_ana_of_qcamber

Data_ana_of_QCAmber

datasciencecoursera

Repository for the online course.

datasharing

The Leek group guide to data sharing

deepchem

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

deeplearning_ai_books

deeplearning.ai（吴恩达老师的深度学习课程笔记及资源）

deepmind-research

This repository contains implementations and illustrative code to accompany DeepMind publications

dmd_for_human_motion

ed_lanczos

Exact diagonalization Lanczos

examples

Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.

freeenergy

gnuplot_scripts

gpumd

Graphics Processing Units Molecular Dynamics

gpy

Gaussian processes framework in python

handson-ml

A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in python using Scikit-Learn and TensorFlow.

heisenberg_model-py

Implementations of the Heisenberg model in statistical mechanics, done in Python 2.7.12 (with NumPy, SciPy, and matplotlib).

hyperrpmd

Incarnations of RPMD-related methods.

i-pi

A Python wrapper for (ab initio) (path integrals) molecular dynamics

i-pi-1

i-PI: a universal force engine