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A library for parsing quantum chemistry program output files into structured qcio data objects.
A package for operating Quantum Chemistry programs using qcio standardized data structures. Compatible with TeraChem, psi4, QChem, NWChem, ORCA, Molpro, geomeTRIC and many more.
Distributed system for scaling quantum chemistry computations
User-friendly WebUI for AI (Formerly Ollama WebUI)
DirectMultiStep: Direct Route Generation for Multi-Step Retrosynthesis
Perplexica is an AI-powered search engine. It is an Open source alternative to Perplexity AI
Python interactive dashboards for learning data science
ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation
A json of the entire periodic table.
tiktoken is a fast BPE tokeniser for use with OpenAI's models.
Unsupervised text tokenizer for Neural Network-based text generation.
HAC-Net: A Hybrid Attention-Based Convolutional Neural Network for Highly Accurate Protein-Ligand Binding Affinity Prediction
Code for the manim-generated scenes used in 3blue1brown videos
Streamlit based web application that generate lyrics in the style of Yegor Letov
Create effective micro landing page in several minutes without special skills
Libint: high-performance library for computing Gaussian integrals in quantum mechanics
Fine-tuned ruGPT3 that generates lyrics in the style of Yegor Letov
Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
TT-SOFT code for fully quantum dynamics and determination of UV pump/X-ray probe spectra
Пример и гайд по использованию специальных классов для создания бланка ответов, комплекта заданий и комплекта решений для республиканской олимпиады школьников по химии.