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FAIRChem v2 UMA for Multidomain Atomistic Simulation across Molecules, Catalysts, Materials, Vibrations, and Molecular Dynamics
3+ hour, 35+ min ago (790+ words) In this tutorial, we explore FAIRChem v2 and the UMA universal machine-learning interatomic potential as a unified framework for atomistic simulation across molecular chemistry, catalysis, and inorganic materials. We configure an environment, authenticate with Hugging Face to access the gated UMA…...
A Coding Implementation for Building and Analyzing Crystal Structures Using Pymatgen for Symmetry Analysis, Phase Diagrams, Surface Generation, and Materials Project Integration
4+ mon, 4+ day ago (284+ words) We begin by installing the required libraries. We initialize the environment, verify package versions, and define helper functions to organize the output. We then construct example crystal structures such as silicon, NaCl, and a LiFePO₄-like structure and print their basic…...
ByteDance Releases Protenix-v1: A New Open-Source Model Achieving AF3-Level Performance in Biomolecular Structure Prediction
5+ mon, 2+ week ago (246+ words) The core release also ships with PXMeter v1.0.0, an evaluation toolkit and dataset suite for transparent benchmarking on more than 6k complexes with time-split and domain-specific subsets. Protenix is described as ‘Protenix: Protein + X‘, a foundation model for high-accuracy biomolecular structure prediction....