sreeharshab / scalar_codes Star 10 Code Issues Pull requests Codes for automating standard VASP and VASP-related calculations. materials vasp molecular-simulation surfaces grain-boundaries vasp-calculations vasp-processing atomistic Updated Jan 14, 2025 Python
pyiron / structuretoolkit Star 8 Code Issues Pull requests build, analyse and visualise atomistic structures for materials science materials-science ase pyiron atomistic Updated Nov 9, 2026 Python
rodyherrera / Trybo Star 4 Code Issues Pull requests Nanotribology Simulation Framework. Create modern workflows to automate the study of friction wear with Lammps and OVITO 🚀 simulation molecular-dynamics lammps materials-science friction nanoparticles ovito tribology atomistic gpu-accelerated nanotribology fretting Updated May 15, 2025 Python
aldanads / Kinetix Star 2 Code Issues Pull requests KMC - Kinetic Material Modeling - Python kmc interconnects atomistic Updated Nov 5, 2026 Python
EMMC-ASBL / oteapi-asmod Star 0 Code Issues Pull requests OTEAPI plugins for atom-scale modelling electronic modelling atomistic oteapi Updated Nov 2, 2026 Python