ml-generative-diffcsp
OfficialGenerate symmetric crystals with exact composition.
System Documentation
What problem does it solve?
This Skill helps researchers generate novel crystal structures with exact chemical composition while enforcing space-group symmetry constraints, avoiding slow manual structure design.
Core Features & Use Cases
- Symmetry-constrained generation: Use DiffCSP++ to generate candidate crystals conditioned on space group and Wyckoff positions.
- Composition control: Specify atom types per Wyckoff site for composition-exact sampling.
- Multiple generation modes: Support symmetry-constrained sampling (composition control) and unconditional sampling from trained distributions.
Quick Start
Use the Skill to generate 5 symmetry-constrained crystal CIFs for space group 58 with Wyckoff positions "2a,2d,4g" and atom types "Mn,Li,O" by calling mcp_diffcsp_generate_structures_with_symmetry(spacegroup=58, wyckoff_letters="2a,2d,4g", atom_types="Mn,Li,O", model_name="mp_csp", num_samples=5, step_lr=1e-5, output_dir="research/my_project").
Dependency Matrix
Required Modules
None requiredComponents
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Please help me install this Skill: Name: ml-generative-diffcsp Download link: https://github.com/learningmatter-mit/AtomisticSkills/archive/main.zip#ml-generative-diffcsp Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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