gpumdkit-calculators
gpumdkit-calculators is a Chemistry & materials skill for AI agents, published by zhyan0603 in the GPUMDkit repository on GitHub. Skillspace rates gpumdkit-calculators F (54/100) and it passed the safety scan; the rating is based on static analysis only.
Use when calculating material properties from molecular dynamics data. Provides ionic conductivity, NEP property prediction, descriptors, DOAS, NEB, MSD, neighbor lists, displacements, octahedral tilt, polarization, and structure minimization. Use when user asks about: ionic conductivity, diffusion coefficient, descriptors, NEB, mean square displacement, density of atomistic states, or structure relaxation.
- Grade
- F
- Quality
- 54 / 100
- Safety
- Passed
- GitHub stars
- 162
Unproven: rated by static analysis only, not yet compared head-to-head.
This rating describes the version of the repository we crawled; it may have changed since, so go by its current files.
Our review
- Architecture
- 82 / 100
- Maturity
- Basic: a single SKILL.md
- Security scan
- Low-risk patterns
- License
- GPL-3.0
- Adoption
- Adopted by 0 other repositories, in 0 collections
What the scanner flagged
- over-broad allowed-tools ('*')
Not checked yet
- Not judged on the rubric yet (not a contender in its category)
- No blind task eval yet
- Scope (portable / vendor / repo-internal) not assessed; only the top of each category is read for scope
- Sibling files (scripts, references) not fetched; security scan covers SKILL.md only
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