Jinzhe Zeng Group
Official@jinzhezenggroup · China
Jinzhe Zeng's research group at University of Science and Technology of China
Agent Skills by Jinzhe Zeng Group
Showing 43 vetted skills indexed across 1 GitHub repositories.
jinzhezenggroupdpdata-minimizer
Minimize geometries with dpdata minimizer plugins to produce a LabeledSystem.
jinzhezenggroupdpdisp-submit
Convert shell commands into DPDispatcher job configurations for local or HPC schedulers.
jinzhezenggroupdpdata-driver
Label dpdata Systems with driver plugins to compute energies, forces, and virials.
jinzhezenggroupsearch-species
Retrieve chemical names, formulas, masses, SMILES, and 2D images from OPSIN, PubChem, or Wikidata.
jinzhezenggroupphonopy
Orchestrate phonopy workflows for band structure, DOS, and thermal properties.
jinzhezenggroupreacnetgenerator
Analyze LAMMPS reactive MD trajectories to generate reaction networks and reports.
jinzhezenggrouprdkit-conf
Generate RDKit conformers from SMILES and output SDF or XYZ files.
jinzhezenggrouprdkit-repr
Compute RDKit molecular descriptors and fingerprints from SMILES data.
jinzhezenggroupunimol
Run Uni-Mol embedding, training, and prediction workflows via a CLI wrapper.
jinzhezenggrouplammps-reaxff
Generate and validate annotated LAMMPS ReaxFF input scripts with QEq configuration.
jinzhezenggrouplammps-deepmd
Automate LAMMPS simulations with DeePMD-kit potentials and ensemble selection.
jinzhezenggroupantechamber
Automate atom typing, charge assignment, and prep input generation for AMBER workflows.
jinzhezenggrouppackmol-generate-mixture
Generate packed molecular XYZ configurations for mixtures using Packmol.
jinzhezenggroupdpdata-cli
Convert atomic simulation data between VASP, LAMMPS, QE, CP2K, and ABACUS formats.
jinzhezenggroupopenbabel
Convert chemical file formats and generate 3D coordinates from SMILES.
jinzhezenggrouppymatgen-structure
Processes CIF, POSCAR, XYZ structures with pymatgen for supercells, substitutions, symmetry analysis, and summaries.
jinzhezenggroupdft-vasp
Route VASP tasks to static, relax, dos, or band subskills.
jinzhezenggroupdft-siesta
Route SIESTA requests to task-specific subskills based on user intent.
jinzhezenggroupdft-cp2k
Route CP2K workflow requests to task-specific subskills based on user intent.
jinzhezenggrouprun-gauss
Generate Gaussian execution templates with environment checklists and scratch management.
jinzhezenggroupdftbplus
Routes DFTB+ requests to the appropriate task-specific subskill.
jinzhezenggroupdft-abinit
Route ABINIT requests to task-specific subskills for static, relax, md, and electronic workflows.
jinzhezenggroupgjf-flux
Assemble and extract Gaussian .gjf job files from modular blocks.
jinzhezenggroupdft-qe
Generate Quantum ESPRESSO input tasks from structures and DFT settings.
Frequently Asked Questions About Jinzhe Zeng Group
FAQPage SchemaWhat specific computational chemistry tasks are supported?▼
The group supports geometry minimization, band structure calculation, density of states analysis, reaction network generation, and molecular conformer generation using standard packages like VASP, LAMMPS, SIESTA, and RDKit.
Who is the target audience for these computational resources?▼
These resources are designed for computational chemists, materials scientists, and researchers performing atomistic simulations who require standardized interfaces for high-performance computing job submission and data conversion.
What are the primary software dependencies for these operations?▼
Operations require core scientific packages including DeePMD-kit, ASE, Pymatgen, RDKit, and Packmol, alongside specific DFT engines like VASP, Quantum ESPRESSO, or CP2K depending on the requested simulation task.