This is the Linux app named Materials Discovery: GNoME whose latest release can be downloaded as materials_discoverysourcecode.tar.gz. It can be run online in the free hosting provider OnWorks for workstations.
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재료 발견: GNoME
기술
Materials Discovery (GNoME) is a large-scale research initiative by Google DeepMind focused on applying graph neural networks to accelerate the discovery of stable inorganic crystal materials. The project centers on Graph Networks for Materials Exploration (GNoME), a message-passing neural network architecture trained on density functional theory (DFT) data to predict material stability and energy formation. Using GNoME, DeepMind identified 381,000 new stable materials, later expanding the dataset to include over 520,000 materials within 1 meV/atom of the convex hull as of August 2024. The repository provides datasets, model definitions, and interactive Colabs for exploring these materials, computing decomposition energies, and visualizing chemical families. Additionally, it includes JAX-based implementations of GNoME and Nequip—the latter being used to train interatomic potentials for dynamic simulations.
기능
- Dataset of 520,000+ inorganic crystal materials predicted via graph networks
- GNoME model achieving state-of-the-art energy accuracy (~21 meV/atom)
- Includes Nequip model for interatomic potential learning and dynamics
- Colab notebooks for data exploration, energy analysis, and visualization
- Results benchmarked against DFT (PBE and r²SCAN) functionals
- Released under Apache 2.0 (code) and CC BY-NC 4.0 (data) licenses
프로그래밍 언어
Python
카테고리
This is an application that can also be fetched from https://sourceforge.net/projects/material-discover-gnome.mirror/. It has been hosted in OnWorks in order to be run online in an easiest way from one of our free Operative Systems.
