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aimdfragmentation

A automated fragmentation method for Ab Initio Molecular Dynamics (AIMD).

awesome-pytorch-list

A comprehensive list of pytorch related content on github,such as different models,implementations,helper libraries,tutorials etc.

chemplot

A python package for chemical space visualization.

common-scripts

this is my homework and code essay.so please take it very serious.

cvhd_tutorial

Collective Variable HyperDynamics install manual

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

deepmind-research

This repository contains implementations and illustrative code to accompany DeepMind publications

dnacode

Some codes make the operation parameter

eipgen

eipgen.github.io

my first blog

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

learning

practice for coding

machine-learning-notes

This is the notes of the way of machine learning study. You may find something useful in it.

myfm

some thoughts on force matching

nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

neural-network-models-for-chemistry

A collection of Nerual Network Models for chemistry

practice-for-cplusplus

Cplusplus pratice

programcollect

programmingprojects

C++ Programming Tutorial in Chemistry

psi4numpy

Combining Psi4 and Numpy for education and development.

pyamesp

An ASE interface to Amesp

pyberny

Molecular structure optimizer

pyqeq

simple implementation code with Qeq

python-parallel-programming

qm9-benchmark-record

A update QM9 benchmark, update form the recent articles

reacnetgenerator-1

an automatic reaction network generator for reactive molecular dynamics simulation

reactiontype

A work about dealing The reaction generated by ReacNetGen

symmfunc

simple symmetry function implementation

weather

practices algorithms in python