pypi.org "crystal-structure-prediction" keyword
crystall-search 0.5.4
Data-driven crystal structure prediction and ergodic candidate ensemble discovery beyond the conv...1 version - Latest release: 8 days ago - 1 maintainer
crystalyse 1.0.1
Crystalyse v1.0 - Intelligent Scientific AI Agent for Inorganic Materials Design2 versions - Latest release: about 1 year ago - 234 downloads last month - 24 stars on GitHub - 1 maintainer
crystalyse-ai 1.0.15
DEPRECATED - Use 'crystalyse' package instead. This package is no longer maintained.16 versions - Latest release: about 1 year ago - 20 downloads last month - 24 stars on GitHub - 1 maintainer
ion-csp 2.3.0
Crystal Structure Design Software Based on Molecular/Ionic Configuration.18 versions - Latest release: 8 months ago - 205 downloads last month - 1 stars on GitHub - 1 maintainer
artemis-materials 2.0.0.dev3
A material interface lattice match generator package3 versions - Latest release: over 1 year ago - 18 downloads last month - 11 stars on GitHub - 1 maintainer
Related Keywords
computational-materials-science
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formation-energy
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materials-design
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ai
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chemistry
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inorganic-materials
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autonomous-agents
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agent
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ai4science
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framework
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llm
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python
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materials-science
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ai-agents
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openai-agents
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mcp-servers
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provenance
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computational-honesty
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ionic
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optimade
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mpdd
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convex-hull
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ergodic-ensembles
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machine-learning
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materials-discovery
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crystallography
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material-interfaces
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lattice-matching
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fortran
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crystal-structure
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