ai-science-training-series

bandaligmentplotter

Package to plot band gap alignment

dft-mechanical-properties

extracts elastic tensor and calculate the various mechanical properties from VASP finite difference results

hcvpred

HCVpred

mlff

A collection of files related to machine learning force fields

mlff_guide_scripts

This repo hosts guide and scripts for on-the-fly training of Machine Learning Force Fields in VASP

moleculeace

A tool for evaluating the predictive performance on activity cliff compounds of machine learning models

openmp-series-2024

OpenMP Training Series, May to October 2024

parallel-training-slides

Modern parallelism techniques for training LLMs

polymergcn

My project for the Science Undergraduate Laboratory Internship program at Argonne National Laboratory

polymersolarcellsml

Code and data for building ML models and testing active learning strategies for polymer solar cells

pymlff

A lightweight python package for reading and writing VASP ML_AB files

saratolba

smiles-ep

vaspmd

A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD) and Machine Learning Force Field Moelcular Dynamics (MLFF-MD) calculations using VASP, and post-processing tools. Scripts and files are designed to be easily modified to suit your own objectives.