Franklalalala

MOKIT

Orbital transfer and automatic multi-reference calculation for quantum chemistry

pyscf

Python module for quantum chemistry

MoleculeSTM

Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42256-023-00759-6)

dftio

dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning models.

DeePTB

DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.

SchNOrb

Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions

e3nn_notes

e3nn从入门到放弃

e3nn_tutorial

repository and website for tutorials on 3d Euclidean equivariant neural networks

KPI

abacus-user-guide

ABACUS开源软件的中文用户文档

bondnet

A graph neural network for the prediction of bond dissociation energies for molecules of any charge.

deliberate

deLIBErate is a repository of code to assist in the use and analysis of the Lithium-Ion Battery Electrolyte (LIBE) dataset.

BDE-db2

GNN models and Datasets for Halogen BDEs

HiPRGen

Python-for-Tensor-Network-Tutorial

Python for Tensor Network: Tutorial. The lecturing vedios (in Chinese) can be found at https://space.bilibili.com/401005433

TN_tutorial

Tutorial for TN algorithms

GaUDI

Guided Diffusion Model for Molecular Inverse Design

rcg

PyTorch implementation of RCG https://arxiv.org/abs/2312.03701

guided-diffusion

pgvector-python

pgvector support for Python

G-SchNetOE62

OAReactDiff

An object-aware diffusion model for generating chemical reactions

EEGSDE

This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)

materials_discovery

e3_diffusion_for_molecules

GeoLDM

Geometric Latent Diffusion Models for 3D Molecule Generation

RAscore

Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning

schnetpack-gschnet

G-SchNet extension for SchNetPack

M2Hub

equiformer_v2

[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations