Stars
The code and data for a "HEA-catalysis" project
FAIR Chemistry's library of machine learning methods for chemistry
Python package for graph neural networks in chemistry and biology
The code used in the work “Inverse Design of Promising Alloys for Electrocatalytic CO2 Reduction via Generative Graph Neural Networks Combined with Bird Swarm Algorithm”
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…
MatterSim: A deep learning atomistic model across elements, temperatures and pressures.
Global Optimizer for Clusters, Interfaces, and Adsorbates
DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules
dhw059 / pymatgen
Forked from materialsproject/pymatgenPython 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 …
Integrated software for comprehensive BMS strategy validation, SOC accuracy estimation, cell boundary definition, and battery data analysis.
The strategy of material dataset based on Tokens, utilizing LLM to achieve material prediction, discovery, and design.