A latent text-to-image diffusion model

How to convert POSCAR (VASP) to xyz and viceversa

Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"

Python module for quantum chemistry

SchNetPack - Deep Neural Networks for Atomistic Systems

A modular framework for neural networks with Euclidean symmetry

Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"

an interface to semi-empirical quantum chemistry methods implemented with pytorch

python library for atomistic machine learning

Original Apollo 11 Guidance Computer (AGC) source code for the command and lunar modules.

SI documentation for the journal article entitled, "Theoretical investigation of the vibrational structure of the Ar-CO2 complex"

Minima is a one-size-fits-all Jekyll theme for writers.

Set up for the MolSSi MM Tools Workshop

ANI-1 neural net potential with python interface (ASE)

SchNet - a deep learning architecture for quantum chemistry