{"repo":"hsulab/GDPy","free":true,"listed":false,"github":"https://github.com/hsulab/GDPy","clone":"git clone https://github.com/hsulab/GDPy.git","description":"Generating Deep Potential with Python","language":"Python","stars":76,"topics":["automation","molecular-dynamics","monte-carlo","lammps","ase","machine-learning-interatomic-potential"],"license":"GPL-3.0","category":"workflow-automation","readme_excerpt":"NOTE: GDPy is the name of this repository and the corresponding python package name is gdpx . NOTE: gdpx is under active development and has not been released. The APIs are frequently changed and we cannot ensure any backward compatibility. Install gdpx is a pure python package. Since it does not include any codes that actually perform calculations and training, for example, VASP and DEEPMD , you should install them by yourselves. Latest Version Stable Release Table of Contents - Overview - Features - Architecture - Modules - Authors - License Overview Documentation : https://gdpx.readthedocs.io (Changed from gdpyx) GDPy stands for Generating Deep Potential with Python (GDPy/GDP¥), including a set of tools and Python modules to automate the structure exploration and the training for machine learning interatomic potentials (MLIPs). It mainly focuses on the applications in heterogeneous catalysis. The target systems are metal oxides, supported clusters, and solid-liquid interfaces. Features - A unified interface to various MLIPs. - A graph-and-node session to construct user-defined workflows. - Versatile exploration algorithms to construct a general dataset. - Automation workflows for dataset construction and MLIP training. Architecture Modules Potential We do not implement any MLIP but offers a unified interface to access. Certain MLIP could not be utilised before corresponding required packages are installed correctly.The calculations are performed by ase calculators using ei","default_branch":null,"files":null,"tree":[],"storefront":"/r/hsulab","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/hsulab/GDPy/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}