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tox-agents Public
Toxicity prediction agents
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crest Public
Forked from crest-lab/crestCREST - A program for the automated exploration of low-energy molecular chemical space.
Fortran GNU Lesser General Public License v3.0 UpdatedOct 9, 2025 -
ToxD4C Public
A hybrid deep learning framework for toxicity prediction
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molreac-oxi Public
Molreac's oxidation rate integrates model lightweight training scripts and datasets
Python UpdatedSep 25, 2025 -
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gxtb-torch Public
Forked from atomag/gxtb-torchTorch implementation of https://github.com/grimme-lab/g-xtb/
Python UpdatedAug 25, 2025 -
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Quantum chemistry and solid state physics software package
Fortran GNU General Public License v2.0 UpdatedAug 13, 2025 -
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molorbdraw Public
A tool for visualizing molecular orbitals from cube files
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claudia Public
Forked from winfunc/opcodeA powerful GUI app and Toolkit for Claude Code - Create custom agents, manage interactive Claude Code sessions, run secure background agents, and more.
TypeScript GNU Affero General Public License v3.0 UpdatedJul 22, 2025 -
kilocode Public
Forked from Kilo-Org/kilocodeOpen Source AI coding assistant for planning, building, and fixing code. We're a superset of Roo, Cline, and our own features. Follow us: kilocode.ai/social
TypeScript Apache License 2.0 UpdatedJul 6, 2025 -
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oneqmc Public
Forked from microsoft/oneqmcPretrained model for molecular wavefunctions
Python MIT License UpdatedJun 26, 2025 -
g-xtb Public
Forked from grimme-lab/g-xtbDevelopment versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
GNU General Public License v3.0 UpdatedJun 24, 2025 -
reaction_network Public
ReacNet Analyzer Pro v2.0 Client: A tool for visualizing chemical reactions in networks
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tblite Public
Forked from tblite/tbliteLight-weight tight-binding framework
Fortran GNU Lesser General Public License v3.0 UpdatedJun 14, 2025 -
ABACUS-agent-tools Public
Forked from deepmodeling/ABACUS-agent-toolsMCP tools to connect LLMs and ABACUS jobs
Python GNU Lesser General Public License v3.0 UpdatedJun 13, 2025 -
QCxMS2 Public
Forked from grimme-lab/QCxMS2Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration
Fortran GNU Lesser General Public License v3.0 UpdatedJun 5, 2025 -
fairchem Public
Forked from facebookresearch/fairchemFAIR Chemistry's library of machine learning methods for chemistry
Python Other UpdatedJun 4, 2025 -
AI4S-agent-tools Public
Forked from deepmodeling/AI4S-agent-toolsCollecting a variety of Agent-Ready tool modules
Python MIT License UpdatedJun 3, 2025 -
orca-mcp-server Public
MCP server dedicated to the generation and management of input files for ORCA quantum chemical calculations.
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xtb-mcp-server Public
The XTB MCP Server is a Model Context Protocol (MCP) server that provides comprehensive tools for generating Extended Tight-Binding (XTB) quantum chemistry calculation input files. This server inte…
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plumed2-mcp-server Public
PLUMED2 Smart Input Generator - An MCP-based assistant for molecular dynamics enhanced sampling configurations that automatically generates optimized PLUMED input files, supporting metadynamics, um…
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openmm-mcp-server Public
OpenMM, an open-source platform for molecular dynamics (MD) simulations, is supported by an MCP server that offers a structured communication interface for task submission, management, and execution.
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abacus-mcp-server Public
ABACUS, an open-source DFT-based simulation platform, is supported by an MCP server that provides a structured communication interface for submitting, managing, and executing tasks.
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build-your-agent Public
Forked from deepmodeling/build-your-agentAn open project initiated by the DeepModeling community focused on constructing intelligent agents for scientific research. It is committed to assembling a reusable and extensible set of Agent-Read…
Python MIT License UpdatedMay 30, 2025 -
Reaction network for storage of peracetic acid
UpdatedMay 25, 2025 -
pubchem-mcp-server Public
Enables large language models to correctly query molecular databases and generate structure files
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