fl-sean03
@fl-sean03
Public Skills
quantum-espresso
by fl-sean03
Run Quantum ESPRESSO DFT calculations. Use when asked to perform first-principles calculations, SCF, structural relaxation, band structure, DOS, phonons, or any ab initio quantum mechanical calculation.
hpc-cluster
by fl-sean03
Run jobs on CU Boulder CURC HPC cluster (Alpine). Use when simulations need more compute than the local workstation, for large-scale parallel jobs, or when GPU resources are needed beyond local availability. You have full SSH access - work like a researcher.
theory-synthesis
by fl-sean03
Synthesize scientific theories from literature corpora using ASTA Theorizer. Use when asked to generate hypotheses, find research gaps, synthesize knowledge across many papers, or create literature-grounded theories for computational testing.
torch-sim Skill
by fl-sean03
data-analysis skill - Analyzing torch-sim outputs
vast-cloud
by fl-sean03
Run jobs on VAST AI cloud GPUs. Use when you need GPU compute immediately without queue times, for short-to-medium jobs (<4 hours), or when HPC is unavailable. Pay-per-hour pricing.
ggen Skill
by fl-sean03
torch-sim skill - High-throughput screening
MLIP Simulation Skill
by fl-sean03
Phonopy: https://phonopy.github.io/phonopy/
literature-search
by fl-sean03
Search and retrieve scientific literature. Use when asked to find papers, research a topic, find citations, get paper abstracts, or conduct literature reviews. Accesses Semantic Scholar, arXiv, and other academic databases.
materials-database
by fl-sean03
Query materials databases for structures and properties. Use when asked to get crystal structures, material properties, phase diagrams, or thermodynamic data. Primary source is Materials Project, with NIST, PubChem as secondary.
data-analysis
by fl-sean03
Analyze simulation data and compute properties. Use when asked to parse LAMMPS/QE output, calculate diffusion coefficients, RDF, MSD, energies, or generate plots and visualizations.
lammps-simulation
by fl-sean03
Run LAMMPS molecular dynamics simulations. Use when asked to run MD simulations, energy minimization, equilibration, production runs, or calculate properties like diffusion, RDF, MSD. Supports both CPU and GPU execution.
resource-acquisition
by fl-sean03
Find and acquire computational science resources autonomously. Use when you need force field parameters, pseudopotentials, crystal structures, or any other scientific data. You are a researcher - you find what you need.