longkunxuluke

code-of-learn-deep-learning-with-pytorch

This is code of book "Learn Deep Learning with PyTorch"

pennylane

PennyLane is a cross-platform Python library for quantum computing, quantum machine learning, and quantum chemistry. Train a quantum computer the same way as a neural network.

geometric-gnn-dojo

Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.

mldl-md-dynamics

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

tensorcircuit

Tensor network based quantum software framework for the NISQ era

rdkit-tutorials

Tutorials to learn how to work with the RDKit

matgl

Graph deep learning library for materials

jax2torch

Use Jax functions in Pytorch

chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

equiformer

[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

misato-dataset

rexgen_direct

Template-free prediction of organic reaction outcomes

Cheminformatics-Teaching-Material

Resources, Code, and Other things I use to teach Cheminformatics.

molbloom

Molecular bloom filter tool

ml4p

Machine learning for physicists

MDsim

[TMLR 2023] Training and simulating MD with ML force fields

psiflow

scalable molecular simulation

multiscale_winterschool_2021

Multiscale Mechanics for Industrial Applications Winter School 2021

mace-jax

Equivariant machine learning interatomic potentials in JAX.

funsies

funsies is a lightweight workflow engine 🔧

GROMACS_tutorial

LocalTransform

Predicting Organic Reactivity with LocalTransform

cp2k-tools

DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input

GNN-tutorial-APS-March-2023

These are the slides associated with the GNN tutorial at the APS March Meeting

LAVA

Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with LAMMPS and VASP. The name Lava is derived from the “La” in LAMMPS and “va” in VASP. It provides a set of classes and functions to generate configurations, run lammps/vasp calculation, retrieve the output, postprocess and plot the results. All the above tasks are hard-coded into the script, without the need to call additional libraries.

gr-predictor

Active-Learning-Framework

xyz2POSCAR

This script converts the xyz format files into POSCAR for VASP calculation

combat

The ComBat Database: A database of quantum-chemical and molecular dynamics properties for Li-S electrolytes.

pyqeq

simple implementation code with Qeq