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Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …
Live demo code for the "Streamlit for Snowflake Masterclass (2024 Edition)" Udemy course
MatterSim: A deep learning atomistic model across elements, temperatures and pressures.
Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c…
An open-source AI app builder. Alternative to v0, Lovable, and Bolt.
All demo code for the "Streamlit for Snowflake Masterclass (2024 Edition)" Udemy course
JIT-compiled GPU kernels for quantum chemistry
A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.
Demo for using ORCA's Python interface with CheMeleon
Differentiable, Hardware Accelerated, Molecular Dynamics
FAIR Chemistry's library of machine learning methods for chemistry
A collection of Neural Network Models for chemistry
Source files for the Rust language course on zerotomastery.io
This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaboration with the RCSB Protein Data Bank.
A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
Atomic interaction potentials based on artificial neural networks
Python CFFI demo: interfacing C++, Fortran, and Python.
A PyTorch native platform for training generative AI models
A Cuda/Thrust implementation of fingerprint similarity searching
Full source code for all projects from my course on Lua and Love2D
A Python framework for accelerated simulation, data generation and spatial computing.
A high-throughput and memory-efficient inference and serving engine for LLMs