Run Shell commands as computational jobs, on local machines or HPC clusters, through Shell, Slurm, PBS, LSF, Bohrium, etc. USE WHEN the user needs to submit batch jobs to a cluster, run commands on a remote server, execute tasks via job schedulers (Slurm, PBS, LSF), or safely run long-term/background shell commands that require state tracking and auto-recovery.
EnglishRun MatterSim workflows for batch structure relaxation, molecular dynamics, model finetuning, and post-MD ionic conductivity analysis on crystal structure datasets..
EnglishPrepare, validate, and submit UMA/fairchem machine-learning interatomic potential calculations on Genkai with the established PJM launcher and UMA virtual environment. Use for MLIP or UMA structure relaxation, molecular dynamics, energy/force inference, GPU calculations, PJM submission, restart preparation, or locating and reporting calculation outputs.
EnglishRead surface-research PDFs or JSON records and extract structured reaction, material, and modeling information for downstream agent workflows.
EnglishFilter and normalize paperread surface-extraction outputs into Agent-ready modeling inputs, including facet equivalence, loaded nanoparticle species, material class, reaction type, and executable modeling task mapping.
EnglishCalculate entropy of atomic structure descriptors and select maximally diverse subsets for active learning using the QUEST method.
EnglishBuild realistic oxide-surface candidates: oxygen-vacancy landscapes, adsorbate coverage landscapes, and metal-cluster-on-surface starting structures using ASE, Optuna, and optional UMA/FAIRChem calculators.
EnglishScore candidate agent actions by expected gain, cost, uncertainty, and redundancy to guide dispatch and termination decisions.
English
AGENT SKILLS ATLASIncludes Surface Modeling and other workflows.
Claude Code
Codex
Cursor
GitHub Copilot
Gemini CLISupported by the Atlas install prompt. Skill-specific requirements vary.
Pack stats
What’s included
Dpdisp
Run Shell commands as computational jobs, on local machines or HPC clusters, through Shell, Slurm, PBS, LSF, Bohrium, etc. USE WHEN the user needs to submit batch jobs to a cluster, run commands on a remote server, execute tasks via job schedulers (Slurm, PBS, LSF), or safely run long-term/background shell commands that require state tracking and auto-recovery.
Mattersim
Run MatterSim workflows for batch structure relaxation, molecular dynamics, model finetuning, and post-MD ionic conductivity analysis on crystal structure datasets..
Mlip
Prepare, validate, and submit UMA/fairchem machine-learning interatomic potential calculations on Genkai with the established PJM launcher and UMA virtual environment. Use for MLIP or UMA structure relaxation, molecular dynamics, energy/force inference, GPU calculations, PJM submission, restart preparation, or locating and reporting calculation outputs.
Paperread
Read surface-research PDFs or JSON records and extract structured reaction, material, and modeling information for downstream agent workflows.
Ptomodel
Filter and normalize paperread surface-extraction outputs into Agent-ready modeling inputs, including facet equivalence, loaded nanoparticle species, material class, reaction type, and executable modeling task mapping.
Quests
Calculate entropy of atomic structure descriptors and select maximally diverse subsets for active learning using the QUEST method.
Surface Modeling
Build realistic oxide-surface candidates: oxygen-vacancy landscapes, adsorbate coverage landscapes, and metal-cluster-on-surface starting structures using ASE, Optuna, and optional UMA/FAIRChem calculators.
Utility
Score candidate agent actions by expected gain, cost, uncertainty, and redundancy to guide dispatch and termination decisions.
Quick start
- Choose your skills. Select individual skills above, or choose the entire pack.
- Copy the install prompt. Use Copy install prompt above the list.
- Send it to your agent. Paste into your coding agent’s chat. Your agent reviews the source and guides the setup.
Try it with your agent
After installation, start with a request like:
Use the Dpdisp skill to help with my task.
Ask me for the context you need before getting started.Requirements & license
- A coding agent that can access your project files and install skills.
- Your agent checks each skill’s instructions, dependencies, and permissions during setup.
- License details are not provided in these listings. Check the author’s terms before using the skills.