Results for "quantum-chemistry-automation"

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QChASM / AaronTools.py

Python tools for automating routine tasks encountered when running quantum chemistry computations.

universal

catalysiscompchemcomputational-chemistry+16

Updated 11d ago

cyllab / Ccinput

Computational Chemistry Input Generator

universal

computational-chemistrydft-calculationspython+1

Updated 1mo ago

QChASM / SEQCROW

Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.

universal

catalysisdensity-functional-theorygraphical-user-interface+8

Updated 8d ago

QChASM / Aaron

AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.

universal

catalysisdensity-functional-theoryquantum-chemistry-automation

Updated 1y ago

PhelanShao / Xtb MCP Server

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 integrates seamlessly with AI assistants like Claude, Cursor, and Windsurf to enable intelligent quantum chemistry workflow automation.

claude codeclaude desktop+2

Updated 6mo ago

lcmd-epfl / Marc

A tool to select a subset of most representative conformers from a large conformational ensemble.

universal

quantum-chemistryquantum-chemistry-automationquantum-chemistry-programs

Updated 3d ago

caprilesport / Gedent

Computational chemistry template-based input generator

universal

chemistryclidft-calculations+5

Updated 10d ago