Guangsheng Liu
Community@hello-qm · La Jolla
Computational Catalysis
Agent Skills by Guangsheng Liu
Showing 73 vetted skills indexed across 1 GitHub repositories.
Hello-QMcatgo
Automate crystal structure manipulation and DFT/MD input generation.
Hello-QMvasp-md
Automates ab initio molecular dynamics simulations with VASP for finite-temperature trajectories.
Hello-QMorca-freq
Compute vibrational frequencies, IR intensities, and thermochemistry for molecular systems using ORCA.
Hello-QMsiesta
Automate SIESTA DFT workflow creation, SCF setup, and geometry optimization on HPC.
Hello-QMsubstitutional-doping
Replace host atoms with dopants in structures for automated geometry optimization workflows.
Hello-QMstrain-deformation
Apply uniaxial, biaxial, hydrostatic, and shear strains to periodic structures.
Hello-QMgaussian
Automate Gaussian quantum chemistry calculation setup, execution, and output management.
Hello-QMslab-generation
Generate crystal surface slabs from bulk structures using Miller indices, layers, and vacuum.
Hello-QMphonopy
Compute phonon spectra, DOS, and thermodynamic data from DFT forces.
Hello-QMdeepmd-inference
Predict energies, forces, and stresses for atomic structures with DeePMD-kit.
Hello-QMenergy-diagram
Generate Plotly-compatible reaction energy diagrams from Gibbs energies.
Hello-QMdos-analysis
Analyze DOS, PDOS, and d-band centers from completed DFT calculations.
Hello-QMabinit
Automate ABINIT-based DFT workflows for DFPT phonons, GW, and BSE calculations.
Hello-QMpackmol
Generate initial molecular configurations for MD simulations using Packmol.
Hello-QMadsorbate-placement
Place adsorbates on surfaces and generate slab+adsorbate models for DFT workflows.
Hello-QMheterostructure
Design lattice-matched heterostructures using the Zur-McGill ZSL algorithm.
Hello-QMworkflow_errors
Diagnose and fix CatGo workflow engine errors like HPC failures and missing POTCARs.
Hello-QMorca-uv-vis
Generate ORCA TD-DFT UV-Vis inputs and plot absorption spectra.
Hello-QMreacnetgenerator
Extract and visualize reaction networks from reactive MD trajectories.
Hello-QMconvergence_issues
Diagnose SCF and ionic convergence failures in VASP and ORCA calculations.
Hello-QMco2rr-selectivity
Analyze CO2 reduction reaction intermediates and branching pathways to predict product outcomes.
Hello-QMcp2k-geo-opt
Run CP2K geometry relaxations with GPW for large bulk, slab, and adsorbate systems.
Hello-QMgibbs-free-energy
Calculate Gibbs energy corrections from DFT data using E_DFT, ZPE, and TS.
Hello-QMintercalation
Insert guest ions into layered material interlayer spaces for battery and catalysis workflows.