Medford Group's repositories
data_analytics_ChE
Repository for notes and exercises for ChBE 4745/6745 - Data Analytics for Chemical Engineers.
data_analytics_for_engineers
Public portion of COE 3803 "Data Analytics for Engineers" course at Georgia Tech.
lammps_interface
A barebones interface for lammps
dft-training
Training materials for computing adsorption energies and other quantities with DFT
conformal_prediction_in_latent_space
Scripts and data for uncertainty quantification using conformal prediction paper.
ElectroLens
ElectroLens is a visualization tool that provides a lens into the black-box of machine-learning models for electronic structure. The tool provides a real-time connection between Cartesian space and parameter spaces of arbitrarily high dimensions. This enables improved understanding of how machine-learning models work, and facilitates diagnosis of errors and discovery of new strategies for improving the approaches.
Screening-Metal-Compound-Active-Sites-N2-Adsorption
Repository for data and scripts associated with manuscript.
GMP_AmpTorch_Tests
Test scripts for GMP featurization scheme using AmpTorch
kinn
Kinetics-Informed Neural Networks
metal_oxides_screening_for_photocatalytic_nitrogen_fixation
Repository for screening data
nnff-training
Training materials for neural network force fields
schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
SIMPLE-NN
SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
training-materials
Contains grad-student and VIP training materials. Interactive jupyter notebooks as well as a static jupyter-book.