albapa

fitpot

Jagla

AtomEye

Modified fork of Ju Li's atomistic configuration viewer (http://li.mit.edu/Archive/Graphics/A/)

castep-docs

castepxbin

Reading binary files generated by CASTEP in Python

DPD

Repository for the FutureLearn MOOC "Defensive programming and debugging"

GAP

glosim

A Python package to compute similarities between molecules and structures

grav-plugin-form

Grav Form Plugin

lammps

Development project of the LAMMPS MD software package

LC20

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

orientation

Nearly Optimal Coverings of Orientation Space

pytorch_cluster

PyTorch Extension Library of Optimized Graph Cluster Algorithms

pytorch_scatter

PyTorch Extension Library of Optimized Scatter Operations

pyXC

short wrapper in python to allow calculation of XC energy density for GGA and LDA functionals using libxc

QUIP

libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org

SilviaAuth

Card access with Arduino

ulti

5 lapos ulti

WebPlotDigitizer

Computer vision assisted tool to extract numerical data from plot images.

WQRM