Pinned Repositories
bdqm-vip
catmap
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
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.
dft-training
Training materials for computing adsorption energies and other quantities with DFT
kinn-tap
TAP Reactor Modeling through Kinetics-informed Neural Networks
lammps_interface
A barebones interface for lammps
predict_K_H
RYODFT
Roll-your-own Density Functional Theory
TAPsolver
Simulation and Analysis Tool for TAP Reactor Systems
Medford Group's Repositories
medford-group/data_analytics_ChE
Repository for notes and exercises for ChBE 4745/6745 - Data Analytics for Chemical Engineers.
medford-group/data_analytics_for_engineers
Public portion of COE 3803 "Data Analytics for Engineers" course at Georgia Tech.
medford-group/TAPsolver
Simulation and Analysis Tool for TAP Reactor Systems
medford-group/bdqm-vip
medford-group/lammps_interface
A barebones interface for lammps
medford-group/catmap
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
medford-group/dft-training
Training materials for computing adsorption energies and other quantities with DFT
medford-group/kinn-tap
TAP Reactor Modeling through Kinetics-informed Neural Networks
medford-group/amptorch
AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch
medford-group/conformal_prediction_in_latent_space
Scripts and data for uncertainty quantification using conformal prediction paper.
medford-group/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.
medford-group/predict_K_H
medford-group/Screening-Metal-Compound-Active-Sites-N2-Adsorption
Repository for data and scripts associated with manuscript.
medford-group/metal_oxides_screening_for_photocatalytic_nitrogen_fixation
Repository for screening data
medford-group/training-materials
Contains grad-student and VIP training materials. Interactive jupyter notebooks as well as a static jupyter-book.
medford-group/amp_simple_nn
medford-group/Analysis-of-Photocatalytic-Nitrogen-Fixation
medford-group/ase-psi4
A simple ASE calculator for psi4
medford-group/Computational-Study-of-Transition-Metal-Substitutions
medford-group/GALJ-MOF
medford-group/GASpy
medford-group/GMP_AmpTorch_Tests
Test scripts for GMP featurization scheme using AmpTorch
medford-group/kinn
Kinetics-Informed Neural Networks
medford-group/low_throughput_calcs
medford-group/ML_iterative_algorithm
medford-group/molecule_rxn
medford-group/nnff-training
Training materials for neural network force fields
medford-group/Prospects-and-Challenges-for-Solar-Fertilizers
medford-group/Rh_biomass_ML
medford-group/SIMPLE-NN
SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)