Computational Equality: Top-1000 High-Entropy Alloy Catalysts Discovered in 36 Seconds via Single-Machine Discrete Topological Search — A Gift to Humanity

In the Materials Genome Initiative, global search within a discrete space of 10101010 magnitude poses a massive computational challenge, typically requiring enormous GPU clusters or expensive supercomputers. This paper presents a "Computational Equality" paradigm: using a Daopological Structural Annealing (DSA) engine in an unoptimized pure Python environment with zero GPU acceleration, it completed a global search of the High-Entropy Alloy (HEA) space of 10 transition metals in exactly 36.99 seconds on a single machine. The engine explored 573,348 independent states, strictly eliminating 263,216 invalid candidates based on the triple physical hard constraints of the Hume–Rothery rules, Miedema mixing enthalpy, and electronegativity differences, ultimately outputting 1,000 thermodynamically stable BCC-phase formulations with optimal OER activity. We have set no paywalls, embedded the complete Top-1000 ranking in the appendix, and unconditionally gifted this intellect-driven result to all humanity. Computation should never be the barrier to scientific discovery.

Authors

Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2026-11-03
DOI
https://doi.org/10.5281/zenodo.23903408
Primary Topic
Machine Learning in Materials Science
Type
preprint
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preprint

Computational Equality: Top-1000 High-Entropy Alloy Catalysts Discovered in 36 Seconds via Single-Machine Discrete Topological Search — A Gift to Humanity

Baoyuan Zhang
Zenodo (CERN European Organization for Nuclear Research)
Machine Learning in Materials Science
preprint

Computational Equality: Top-1000 High-Entropy Alloy Catalysts Discovered in 36 Seconds via Single-Machine Discrete Topological Search — A Gift to Humanity

Baoyuan Zhang
preprint en

Abstract

In the Materials Genome Initiative, global search within a discrete space of 10101010 magnitude poses a massive computational challenge, typically requiring enormous GPU clusters or expensive supercomputers. This paper presents a "Computational Equality" paradigm: using a Daopological Structural Annealing (DSA) engine in an unoptimized pure Python environment with zero GPU acceleration, it completed a global search of the High-Entropy Alloy (HEA) space of 10 transition metals in exactly 36.99 seconds on a single machine. The engine explored 573,348 independent states, strictly eliminating 263,216 invalid candidates based on the triple physical hard constraints of the Hume–Rothery rules, Miedema mixing enthalpy, and electronegativity differences, ultimately outputting 1,000 thermodynamically stable BCC-phase formulations with optimal OER activity. We have set no paywalls, embedded the complete Top-1000 ranking in the appendix, and unconditionally gifted this intellect-driven result to all humanity. Computation should never be the barrier to scientific discovery.

Zenodo (CERN European Organization for Nuclear Research)
Machine Learning in Materials Science
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