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100-days-of-ml-code

100-Days-Of-ML-Code中文版

ailearning

AiLearning: 机器学习 - MachineLearning - ML、深度学习 - DeepLearning - DL、自然语言处理 NLP

ajz34.readthedocs.io

Miscellaneous python code documents and ajz34's main blog

alkanestudy.gromacs

biomolecular-visualization-program

Molecular rendering done in OpenGL 3.3 to visualize simple bio-molecules of the order of 100 atoms per molecule

bomc

Monte Carlo based generator of defect-free amorphous samples of Si and SiO2

c-plus-plus

All Algorithms implemented in C++

calc-ir-spectra-from-lammps

This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.

chemical_kinetics_calculator

A small educational program to solve Erying equations and first/second order kinetics.

cif2vasp

Converts (most) CIF files to VASP's POSCAR format

cluster_li_sse

comp-phys

Computational Physics

computational_physics_a

计算物理A（丁泽军/孙霞）- 代码报告

cp2k_scripts

cuda-programming

Sample codes for my CUDA programming book

deeplearningframework

Deep Learning in pure C++

deeplearningmoleculeenergypredict

Predict energy of molecules from a transferable NN

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics (modified for training polarizability))

dmff

DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

dmp

Codes and sample data supporting the Dutch Microbiome Project. The preprint is currently available at https://www.biorxiv.org/content/10.1101/2020.11.27.401125v1 and full data can be requested from EGA (https://ega-archive.org/studies/EGAS00001005027) and Lifelines biobank (https://www.lifelines.nl/researcher)

dpgen

The deep potential generator

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

ech60

Numerical Methods using Python

fortran

Fortran Exercise

fudan-coursera

复旦大学课程资源（计算机专业的课程已全部上传~）

github-issues-blog

基于 Github issues 的单页面静态博客

gmx

GMX——tools

gmx_tools

Gromacs tools

gpuga

Graphics Processing Units Genetic Algorithm

gpumd

Graphics Processing Units Molecular Dynamics