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ai4stem

AI-based analytical tools for the analysis of STEM images.

aiida-core

The official repository for the AiiDA code

airs

Artificial Intelligence Research for Science (AIRS)

ais-square

alphacrystal

AlphaCrytal: Contact map based deep learning algorithm for crystal structure prediction

ase

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

aviary

The Wren sits on its Roost in the Aviary.

awesome-ai-papers

A curated list of the most impressive AI papers

batterymanagementsystem

Integrated software for comprehensive BMS strategy validation, SOC accuracy estimation, cell boundary definition, and battery data analysis.

batterynet

Deep-learning based image segmentation of volumetric microCT scans of a lithium-metal battery on NERSC

bayesianoptimization

A Python implementation of global optimization with gaussian processes.

bgolearn

A Bayesian global optimization package for material design ｜ Adaptive Learning | Active Learning

cegann

Crystal Edge Graph Attention Neural Network

chatdev

Create Customized Software using Natural Language Idea (through LLM-powered Multi-Agent Collaboration)

chemmatdata

An overview over chemical datasets and where to find them

chemrxnextractor

Toolkit for Chemical Reaction Extraction from Scientific Literature (JCIM 2021)

chgnet

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

crabnet

Predict materials properties using only the composition information!

cryslator

crystal-twins

crystalgnns

crysxpp

CrysXPP: An Explainable Property Predictor for Crystalline Materials (NPJ Computational Materials - 2022)

deepergnn

Official PyTorch implementation of "Towards Deeper Graph Neural Networks" [KDD2020]

deeplearing-interview-awesome-2024

AIGC-interview/CV-interview/LLMs-interview面试问题与答案集合仓，同时包含工作和科研过程中的新想法、新问题、新资源与新项目

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

deepmodelfusion

L-G-DCNN improves material property predictions with a fusion strategy based on Chemical Environment Classification Vector.

densegnn

DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules

diffcsp