Search Results for "molecular dynamics simulation"

...Version 2 modernizes the stack with a cleaner core package and breaking changes relative to V1, focusing on simpler installs and a stable API surface for production and research. The centerpiece models (e.g., UMA variants) plug directly into the ASE ecosystem via a FAIRChem calculator, so users can run relaxations, molecular dynamics, spin-state energetics, and surface catalysis workflows with the same pretrained network by switching a task flag. Tasks span heterogeneous domains—catalysis (OC20-style), inorganic materials (OMat), molecules (OMol), MOFs (ODAC), and molecular crystals (OMC)—allowing one model family to serve many simulations. The README provides quick paths for pulling models (e.g., via Hugging Face access), then running energy/force predictions on GPU or CPU.

colleague-skill is a specialized agent skill designed to simulate a collaborative teammate within AI-driven workflows, enabling agents to behave more like human colleagues in problem-solving scenarios. The project focuses on enhancing interaction quality by introducing role-based behavior, contextual awareness, and cooperative task execution. It allows agents to provide suggestions, feedback, and alternative approaches, mimicking real-world collaboration dynamics. The system likely...

TF Quant Finance is a high-performance library of quantitative finance components built on TensorFlow, aimed at research and production workloads. It implements pricing engines, risk measures, stochastic models, optimizers, and random number generators that are differentiable and vectorized for accelerators. Users can value options and fixed-income instruments, simulate paths, fit curves, and calibrate models while leveraging TensorFlow’s jit compilation and automatic differentiation. The...