kshsong Goto Github PK

awesome-cheminformatics

A curated list of Cheminformatics libraries and software.

awesome-deep-learning

A curated list of awesome Deep Learning tutorials, projects and communities.

awesome-python-chemistry

A curated list of Python packages related to chemistry

cquthesis

:pencil: 重庆大学毕业论文LaTeX模板---LaTeX Thesis Template for Chongqing University

customizedfcn

use a custom function in NN fitting in matlab

deeplearning

深度学习入门教程, 优秀文章, Deep Learning Tutorial

deeplearning-500-questions

深度学习500问，以问答形式对常用的概率知识、线性代数、机器学习、深度学习、计算机视觉等热点问题进行阐述，以帮助自己及有需要的读者。 全书分为18个章节，50余万字。由于水平有限，书中不妥之处恳请广大读者批评指正。 未完待续............ 如有意合作，联系[email protected] 版权所有，违权必究 Tan 2018.06

deeplearningbook-chinese

Deep Learning Book Chinese Translation

dmc

Diffusion Monte Carlo method

eann

fi

The minimal generating sets (fundamental invariants) of invariant rings of symmetric groups for molecular systems.

fi-2

Fundamental invariant polynomials for several prototypical systems

fi-generator

Program for the generation of fundamental invariant.

fortran-neuralnetwork

Simple implementation of a neural network, implemented in fortran.

gaurelaxedscansplit

Split structures of a Gaussian relaxed scan task and combine into a multi-trajectory xyz file.

gaurigidscansplit

Split Gaussian rigid scan output file to a multi-frame xyz file.

hdnnp

Python Implementation of High Dimentional Neural Network Potential 🐍🚀✨

hdnnp-2

high dimensional neural network potential

high-dimensional-neural-network-potential

Fortran implementation of a high dimensional neural network potential

mechasvg

Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.

n2p2

n2p2 - A Neural Network Potential Package

pes-learn

Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces

physnet

Code for training PhysNet models

physnet-pycharmm

physnet2

PhysNet program package for training of the PhysNet model and application in ASE and PyCHARMM

pimd-tutorial

Inputs and hand-outs for a PIMD tutorial based on i-PI

post-rpmdrate

pycharmm-workshop

pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the University of Michigan by Charles Brooks' Group, June 20-24.

python-100-days

Python - 100天从新手到大师

pyvibdmc

A general purpose library to study vibrational problems using diffusion monte carlo