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ai4chem_course

EPFL CH-457 "AI for chemistry"

benchmark-barrier-learning

Benchmarking reaction representations for the learning of reaction barriers

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

data-extractor

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

msoft

Split-Operator Fourier Transform on multiple surfaces

pythonhpc

PythonHPC

q-stack

Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)

ring-polymer-molecular-dynamics-in-python-and-cpp

In this project, we give python and C++ codes for the Ring Polymer Molecular Dynamics (RMPD) to calculate the time correlation function(TCF) of coordinate <q(0)q(t)>. Two kinds of thermostat have been tested.

scanprep

Small utility to prepare scanned documents. Supports separating PDF files by separator pages and removing blank pages.

soft

Split-Operator Fourier Transform in a one-dimensional potential

summeruniversity2024