用于材料发现的 AFLOW 舰队
材料科学
2017-12-04 v1
摘要
材料发现的传统范式近来已扩展为纳入大量的数据驱动研究。为了加速新技术的开发与部署，用于计算材料设计的 AFLOW 舰队实现了高通量第一性原理计算的自动化，并为广大用户提供了数据验证与传播工具。AFLOW 集成了不同的计算模块，以稳健地确定热力学稳定性、电子能带结构、振动色散、热力学-机械性质等。AFLOW 数据存储库可在 aflow.org 公开在线访问，包含超过 170 万条材料条目以及大量可查询的计算性质。还提供了用于以编程方式搜索和处理数据以及执行在线机器学习预测的工具有。
引用
@article{arxiv.1712.00422,
title = {The AFLOW Fleet for Materials Discovery},
author = {Cormac Toher and Corey Oses and David Hicks and Eric Gossett and Frisco Rose and Pinku Nath and Demet Usanmaz and Denise C. Ford and Eric Perim and Camilo E. Calderon and Jose J. Plata and Yoav Lederer and Michal Jahnátek and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kevin Rasch and Roman V. Chepulskii and Richard H. Taylor and Geena Gomez and Harvey Shi and Andrew R. Supka and Rabih Al Rahal Al Orabi and Priya Gopal and Frank T. Cerasoli and Laalitha Liyanage and Haihang Wang and Ilaria Siloi and Luis A. Agapito and Chandramouli Nyshadham and Gus L. W Hart and Jesús Carrete and Fleur Legrain and Natalio Mingo and Eva Zurek and Olexandr Isayev and Alexander Tropsha and Stefano Sanvito and Robert M. Hanson and Ichiro Takeuchi and Michael J. Mehl and Aleksey N. Kolmogorov and Kesong Yang and Pino D'Amico and Arrigo Calzolari and Marcio Costa and Riccardo De Gennaro and Marco Buongiorno Nardelli and Marco Fornari and Ohad Levy and Stefano Curtarolo},
journal= {arXiv preprint arXiv:1712.00422},
year = {2017}
}
备注
14 pages, 8 figures