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amptorch

AMPTorch: Atomistic Machine Learning Package (AMP) - PyTorch

amptorch_descriptor

feature generation for amptorch

dft_correction_scheme

correction of DFT energy via understanding of electronic environments

electrolens

electrolens-examples

electrolens-python

python library for ElectroLens

electrolens-website

website for electroLens

electron_viz_webpage

webpage for the electronic visualization tool

gmp_amptorch_tests

Test scripts for GMP featurization scheme using AmpTorch

gpawdft

play with gpaw

hermes

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

kinetic_net_visualizer

lammps

Public development project of the LAMMPS MD software package

make_descriptor_simplenn

Make descriptor from SIMPLE-NN code's cffi scripts.

mcsh_c_implementation

C implementation of the MCSH descriptors

mcshdescriptor

Package to calculate and train on MCSH descriptors

nnforcefieldtraining

nnsubsampling

Nearest Neighbour Based Subsampling Algorithm for Uniform Subsampling

paws-care_server2

pawscare_server

nodejs server for PAWSCare

pif_to_mongo

pizza_hot_api

pizza_hot_task_manager

ray38.github.io

Xiangyun (Ray) Lei Personal Website

ryodft

Roll-your-own Density Functional Theory

simple-nn-mcsh

SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)

sparc

Simulation Package for Ab-initio Real-space Calculations

surrogate_functional_test

surrogate_functionals

three.js

JavaScript 3D library.