From the author
Use 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.
Install
npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill dpdata-driver -a claude-code
Installs to .claude/skills/dpdata-driver/ · Each command fetches the skill straight from GitHub with the open skills CLI.
No download: this skill’s licence (LGPL-3.0) does not let us redistribute its files. The install commands fetch them from GitHub instead.
Want your agent to suggest skills while you type? See how to use skills from your IDE.
Safety checks on SKILL.md
No warnings.
Why 82
aiqbench computes the trust score from public signals. It is not a security audit, so read a skill before you install it.
Similar skills
Closest to this one by what they do and when they are used.
- dpdata-minimizerjinzhezenggroup/computational-chemistry-agent-skillsMinimize geometries with dpdata minimizer plugins via System.minimize(), including how minimizers relate to drivers (ASEMinimizer needs a dpdata Driver) and how to list supported minimizers (ase/sqm). Use when doing geometry optimization/minimization through dpdata Python API.Engineering★ 154
- deepmd-python-inferencejinzhezenggroup/computational-chemistry-agent-skillsRun Python inference with DeePMD-kit models using the DeepPot API. Use when the user wants to load a checkpoint, frozen model (.pb or .pth), DPA4/SeZM AOTInductor deployment archive (.pt2), or built-in pretrained model in Python; predict energy/force/virial; evaluate supported descriptors; calculate model deviation; or use `dp test` against labeled data.Engineering★ 154
- python-data-engineering-and-pipeline-packagingvaquarkhan/data-engineering-agent-skillsGuides agents through Python-based data engineering implementation. Use when building or modifying Python ingestion jobs, orchestration helpers, PySpark entry points, validation code, packaging, dependency management, or operational CLI workflows.Data★ 59
- dpdata-clijinzhezenggroup/computational-chemistry-agent-skillsA command-line utility for converting and manipulating over 50 atomic simulation data formats, including outputs from DFT and MD software (VASP, LAMMPS, Gaussian, QE, CP2K, ABACUS, etc.). USE WHEN you need to convert structural or trajectory files between different computational chemistry formats, or when parsing raw simulation outputs into structured training datasets (e.g., deepmd/raw, deepmd/npy, deepmd/hdf5) for DeePMD-kit.Engineering★ 154
- pymatgenjaechang-hits/SciAgent-SkillsPython Materials Genomics library for structure analysis, thermodynamics, and electronic properties. Parse/create crystal structures (CIF, POSCAR), query Materials Project for DFT-computed properties, analyze phase and Pourbaix diagrams, compute XRD patterns, generate DFT inputs for VASP, Quantum ESPRESSO, CP2K. Alternatives: ASE (MD/geometry), AFLOW (high-throughput), OVITO (visualization).Science★ 383
- tool.datadog_api_client.8d8db4e9e130b100AI45Lab/OpenARTQuery and manage Datadog resources (logs, metrics, monitors, dashboards, incidents, APM traces) using the datadog-api-client Python library. Use when the user asks about Datadog monitoring, wants to search logs, check metrics, manage monitors, investigate incidents, or interact with any Datadog API.Engineering★ 254
Ratings & reviews
—
no reviews
Tried this skill? Rate it to help others. Sign in
Discussion
Join the discussion. Sign in