A parallel framework for deep learning

Fortran Functions for File Manipulation

This script calculates the effective coordination number for almost any atomic structure file type.

Toolkit for reciprocal space of crystal lattice

Python script for plotting Fermi surfaces in .bxsf format.

Dot2 product with error free transformation (EFT) in Fortran 90

Tensor Toolbox for Modern Fortran

A fully featured ASE calculator for xTB

Slides, exercises and resources for the 2023-2024 course "High Performance Computing" under the "Scientific and Data-Intensive Computing" Naster Program at University of Trieste

General Purpose Fortran Cooperative

A python tool for Classification of ligand conformations based on Torsion angles

this is official implement of Tora3D

A wrapper to run xtb inside Gaussian.

Graph Machine Learning, published by Packt

Super simple fit method for PyTorch Modules

The Incredible PyTorch: a curated list of tutorials, papers, projects, communities and more relating to PyTorch.

A sample documentation site generated from Markdown.

Python package contains a set of basic tools that can help to create a markdown file.

basic set functions

Crystal graph convolutional neural networks for predicting material properties.

Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"

Code for training PhysNet models

Atomic interaction potentials based on artificial neural networks

Convert .xyz file into .png file

A toolkit for automatically extracting semantic information from PDF files of scientific articles