AI4S Agent Tools

A collection of microservices for natural language interaction with biological databases, including Protein Data Bank (PDB) and ChEMBL APIs

DNA sequence analysis tool with length calculation, base counting, GC content, reverse complement, and translation using the standard genetic code. Option to stop at stop codons.

Computer-aided synthesis planning tool for retrosynthesis analysis

Catalysis reaction calculations based on ADSEC workflow

NMR data processing and analysis toolkit using nmrglue library for reading, processing, and visualizing NMR spectroscopy data

PyMOL molecular visualization and analysis tool integration

Provides fundamental cheminformatics capabilities like molecule handling, descriptor calculation, and visualization.

运行 ORCA 计算。

PubChem compound data retrieval

A simplified tool for data analysis

Plot perovskite literature data

predict the crystal structure of a type of high entropy alloy

First principles calculations bridge for AI models - ABACUS computational jobs

Composition Optimization via DPA-based Adaptive Refinement Targeting (DART) for materials discovery.

Deep Potential Agent for atomistic simulation

A Server for DP model training/finetuning/inference and dataset manipulation.

Optimade Server for materials database

Generate structures with ASE, CALYPSO, and CrystalFormer

Superconductor critical temperature prediction

Thermoelectric materials screening with CALYPSO

DeepMD documentation RAG server

Predict matbench properties using deep potential models

PYSR-Symbolic-Regression

extract structural data of HEA materials from searched or given publications

Zotero literature management and semantic search integration for scientific research

Scientific literature search tool for arXiv papers