Stars
Convert a output file of the trajectory of a Gaussian optimization task into a multi-trajectory xyz file.
Extracts final coordinates of a Gaussian optimization task and writes to a standard xyz format file.
extract geometry parameters from a multi-frame xyz format trajectory file.
BatteriesMining is an text mining tool which allows to determine if certain electrodes/cells features are reported in scientific articles for both Lithium- and Sodium-ion batteries and to calculate…
(Supports DeepSeek R1) An AI-powered research assistant that performs iterative, deep research on any topic by combining search engines, web scraping, and large language models.
A Bayesian global optimization package for material design ｜ Adaptive Learning | Active Learning | 【BgoFace软件分享】BiliBili link
Practical Cheminformatics Tutorials
Python for chemoinformatics
Python for chemoinformatics
A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
Code to convert DFPT modes in OUTCAR files to VESTA images
WhatTheDuck is an open-source web application built on DuckDB. It allows users to upload CSV files, store them in tables, and perform SQL queries on the data.
Retrosynthesis Prediction with an Iterative String Editing Model
An Integrated VMD Graphical User Interface for Molecular Packing
python scripts useful to users of computational chemistry software
ai_in_chemistry_workshop
Charge Transport Integral
A comprehensive tool for analyzing liquid solvation structure.