keceli

Argonne National Laboratory

Pinned Repositories

container
Language:Dockerfile1 2 00
eigensolvers
Language:C++1 2 00
ezHPC
Interactive and simplified high-performance computing with Jupyter notebook
Language:HTML6 3 02
ffn
Flood-Filling Networks for instance segmentation in 3d volumes.
Language:Python1 2 00
gRASPA
GPU Monte Carlo Simulation Code with a taste of RASPA
Language:C++10
megaman
megaman: Manifold Learning for Millions of Points
Language:Python0 2 00
QTC
Python modules for quantum thermochemistry calculations.
Language:Python8 6 41
RMG-Java
The Java version of RMG: Reaction Mechanism Generator
Language:Java0 0 00
SLEPc-SIPs
Shift-and-Invert Parallel spectral transformations eigensolver
1 2 00
VALENCE
quantum chemistry software
Language:Fortran0 2 00

keceli's Repositories

keceli/ezHPC
Interactive and simplified high-performance computing with Jupyter notebook
Language:HTML6 3 02
keceli/container
Language:Dockerfile1 2 00
keceli/gRASPA
GPU Monte Carlo Simulation Code with a taste of RASPA
Language:C++10
keceli/AI-Justice
AI-Justice: An innovative Python-based project leveraging large language models for automated scoring of documents
Language:Python1 0
keceli/alcf-user-guides
ALCF User Documentation
Language:HTML0 0
keceli/allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Language:Python
keceli/ase
Atomic Simulation Environment - mirror of https://gitlab.com/ase/ase
Language:Python0 0
keceli/autofile
Constructs and manages the AutoMech database filesystem for theoretical data
Language:Python0 0
keceli/AutoGPT4QC
AutoGPT is the vision of accessible AI for everyone, to use and to build on. Our mission is to provide the tools, so that you can focus on what matters.
Language:JavaScript0 0
keceli/balsam
High throughput workflows and automation for HPC
Language:Python0 0
keceli/box
A repo to share files
1 0
keceli/cereal
A C++11 library for serialization
Language:C++1 0
keceli/chemcrew
ChemCrew
Language:Python0 0
keceli/data-materials-chemistry-nanoscience
0 0
keceli/ExchCXX
Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++
Language:C++0 0
keceli/GitUp
A tool that utilizes the GitHub API to upload files to a repository directly without the need for local git commands.
Language:Python1 0
keceli/gpu4pyscf
A plugin to use Nvidia GPU in PySCF package
keceli/heritage_fest_dinner
Tools to prepare dish cards and dinner menu
Language:Python
keceli/inertia
Python package to calculate matrix inertia using PETSc and SLEPc
Language:Makefile1 0
keceli/kiler
Scripts, dot files, etc...
Language:Python2 0
keceli/LangSim
Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim
keceli/languages
Compare languages
keceli/mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Language:Python0 0
keceli/MESS
Master Equation system solver for determining (P,T)-dependent phenomenological rate constants
Language:C++0 0
keceli/mof-generation-at-scale
Create new MOFs by combining generative AI and simulation on HPC
Language:Python
keceli/research_notes
A repo to keep my research notes, links to papers, repos etc.
Language:Jupyter Notebook1 0
keceli/shell_gpt
A command-line productivity tool powered by AI large language models like GPT-4, will help you accomplish your tasks faster and more efficiently.
Language:Python0 0
keceli/test_actions
Repo to test new features in github actions
1 0
keceli/test_markdown_proofread
Test repo
Language:Makefile
keceli/xpyz
Python tools for molecules based on the xyz coordinates