Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]
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Oct 5, 2026 - Python
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crystal-generation
Here are 6 public repositories matching this topic...
Navigating Order-Disorder Family Trees via Group-Subgroup Transitions
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Sep 24, 2026 - Python
MatterMind: an LLM-assisted research workspace for crystal generation, VASP simulation, and workflow-aware materials analysis. Published in Materials Genome Engineering Advances (2026).
vasp density-functional-theory scientific-workflows materials-science wannier90 computational-materials large-language-models ai-for-science crystal-generation mattergen
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Oct 3, 2026 - Python
Learning polar-nonpolar phase competition for LLM-planned ferroelectric crystal generation
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Jul 30, 2026 - Python
A physics-inspired generative model for de novo crystal generation.
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Aug 14, 2026
FlowLLM 中文零基础逐行推导：从数学原理到官方源码与可运行实现
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Jul 18, 2026
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