A tiered screening funnel for biochemical systems that ranks only what it can resolve. Built on the ferric quantum-chemistry engine.

ERKALE -- HF/DFT from Hel

Auditable research provenance as local-first MCP tools. The claim checker, paper feed, knowledge graph and symbolic math assume nothing about your field — any results JSON or CSV works, from any in…

Evaluations of censorship and bias in Qwen models and derivatives

Rust-native quantum chemistry engine: RHF/UHF/ROHF, Kohn-Sham DFT via libxc, RI-MP2, RPA/GW, and constrained DFT, with analytical gradients and pyo3 Python bindings. Wraps libint2 for electron inte…

Layer-wise ablation of Whisper ASR models. How to cut 15% of model size without losing accuracy

🦉 Data Versioning and ML Experiments

A collection of useful tools for handling speech recognition data

D3JS graphs of names as grouped by historic popularity

Visualizing urban crime in Chicago using python and GoogleMaps API

Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor operations. Aquarius is primarily focused on iterative metho…

Cyclops Tensor Framework: parallel arithmetic on multidimensional arrays

A Python module for scripting with Q-Chem

A Python module for scripting with Q-Chem

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

Q-Chem scripts, iPython notebooks, and other utilities

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

SciPy library main repository

The fundamental package for scientific computing with Python.

Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an a…