Dpgen Simplify
jinzhezenggroup/computational-chemistry-agent-skillsPrepare, explain, validate, and run DP-GEN simplify workflows for reducing repeated or redundant DeepMD datasets. Use when the user wants to generate or modify `param.json` and `machine.json`, run `dpgen simplify param.json machine.json`, organize repeated simplify experiments, or inspect simplify outputs.
At a glance
This skill is for Legal and helps you run dp-gen simplify workflows, generate simplify param.json configuration, and modify machine.json for deepmd datasets.
git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills
cp -r computational-chemistry-agent-skills/machine-learning-potentials/dpgen-simplify ~/.claude/skills/dpgen-simplify
Setup, runtime and requirements describe jinzhezenggroup/computational-chemistry-agent-skills, the repo this skill ships in.
Deepmdmachine-learningDataset Optimizationcomputational-chemistryworkflow-automationParameter Configuration
Also in jinzhezenggroup/computational-chemistry-agent-skills
View the repoIt is a specification for semantic workflows used by agents to plan, generate, formalize, summarize, and execute complex tasks, projects, ex...
A command-line tool in AmberTools for preparing small molecules or non-standard residues within GAFF/AMBER-compatible chemical space for mol...
Unified ASE router skill with a tree of subskills for static/relax/MD/NEB workflows and backend adapters (GPAW, MACE). Use when you need bac...
Fine-tune a DPA3 model in DeePMD-kit using the PyTorch backend. Use when the user wants to adapt a pre-trained DPA3 model to a new downstrea...
Run Python inference with DeePMD-kit models using the DeepPot API. Use when the user wants to load a trained/frozen DeePMD model (.pth or .p...
Train DeePMD-kit models with progressive disclosure. Use when the user wants to train a DeePMD-kit potential, prepare an input.json, choose...
Route ABINIT requests to task-specific subskills based on user intent. Use when the user asks for ABINIT workflows and you must decide betwe...
Route DFTB+ requests to task-specific subskills based on user intent. Use when the user asks for DFTB+ workflows and you must decide between...
Route CP2K requests to task-specific subskills based on user intent. Use when the user asks for CP2K workflows and you must decide between s...
Route GPAW DFT requests to task-specific subskills based on user intent. Use when the user asks for GPAW workflows and you must decide betwe...
Generate Quantum ESPRESSO DFT input tasks from a user-provided structure plus user-specified DFT settings. Use when the user wants to prepar...
Route SIESTA requests to task-specific subskills based on user intent. Use when the user asks for SIESTA workflows and you must decide betwe...
Other Legal skills
Applies Anthropic's official brand colors and typography to any sort of artifact that may benefit from having Anthropic's look-and-feel. Use...
Review the changes since a fixed point (commit, branch, tag, or merge-base) along two axes — Standards (does the code follow this repo's doc...
A standalone pricing page — header, plan tiers, feature comparison table, and an FAQ. Use when the brief asks for "pricing", "plans", "subsc...
Meeting notes page — title bar with attendees, agenda checklist, decisions block, action items table with owners + dates, and a "next meetin...
An editorial-style poster — newsprint paper, dateline, oversized serif headline with a struck-through word and italic accent, a 2-column bod...
Apple Human Interface Guidelines as 14 agent skills covering platforms, foundations, components, patterns, inputs, and technologies for iOS,...