medford-group Goto Github PK

amp_simple_nn

amptorch

AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch

analysis-of-photocatalytic-nitrogen-fixation

ase-espresso

ase interface for Quantum Espresso

ase-psi4

A simple ASE calculator for psi4

ase_fireworks

A simple ase interface to fireworks

bdqm-vip

catmap

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

computational-study-of-transition-metal-substitutions

conformal_prediction_in_latent_space

Scripts and data for uncertainty quantification using conformal prediction paper.

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

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.

galj-mof

gaspy

gmp_amptorch_tests

Test scripts for GMP featurization scheme using AmpTorch

hermes

Data management functionality for group data. Passes data between database, supercomputer, etc.

jobs-worker

kinn

Kinetics-Informed Neural Networks

lammps_interface

A barebones interface for lammps

low_throughput_calcs

metal_oxides_screening_for_photocatalytic_nitrogen_fixation

Repository for screening data

ml_iterative_algorithm

molecule_rxn

nnff-training

Training materials for neural network force fields

nnsubsampling

Nearest Neighbour Based Subsampling Algorithm for Uniform Subsampling

pif-dft

Tools for converting from DFT codes into PIF objects

pif_to_mongo

predict_k_h