Dpdata Driver
jinzhezenggroup/computational-chemistry-agent-skillsUse dpdata Python Driver plugins to label systems (energies/forces/virials) via System.predict(), list available drivers, and build Driver objects (ase/deepmd/gaussian/sqm/hybrid). Use when working with dpdata Python API (not CLI) and you need driver-based energy/force prediction, plugin registration keys, or examples of using dpdata with ASE calculators or DeePMD models.
At a glance
This skill is for Coding and helps you predict energies and forces with dpdata drivers, register custom dpdata driver plugins, and build hybrid dpdata driver objects.
git clone --depth 1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills
cp -r computational-chemistry-agent-skills/tools/dpdata-driver ~/.claude/skills/dpdata-driver
Setup, runtime and requirements describe jinzhezenggroup/computational-chemistry-agent-skills, the repo this skill ships in.
DpdataPython Apimolecular-dynamicsQuantum ChemistryForce FieldsPlugin System
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 Coding skills
Behavioral guidelines to reduce common LLM coding mistakes. Use when writing, reviewing, or refactoring code to avoid overcomplication, make...
Toolkit for interacting with and testing local web applications using Playwright. Supports verifying frontend functionality, debugging UI be...
Guide for creating high-quality MCP (Model Context Protocol) servers that enable LLMs to interact with external services through well-design...
Reference for the Claude API / Anthropic SDK — model ids, pricing, params, streaming, tool use, MCP, agents, caching, token counting, model...
Suite of tools for creating elaborate, multi-component claude.ai HTML artifacts using modern frontend web technologies (React, Tailwind CSS,...
Scan a codebase for deepening opportunities, present them as a visual HTML report, then grill through whichever one you pick.