An integrated software platform to build empirical interatomic potential for single elemental solids.
Brief Introduction
EAPOTs is an integrated software platform developed by MICID research group at Beihang University in 2019 to build empirical interatomic potential for single elemental solids. Through the convenient interactive interface, it can realize the choice of various potential function forms, the setting of fitting target parameters, the integration of various local and global optimization algorithms, and the verification and analysis window. It provides the highthroughput automatic fitting process based on first-principles calculation and multi-level objective optimization scheme of "energy-stress-force-elasticity".
Features
- A user-friendly GUI;
- A HT flowchart for model construction with various modifications and data exchange with first-principles calculations;
- Multiple combinations of “energy-stress-force-elasticity” and multi level objective, optimization schemes for different simulation scenarios;
- A variety of interatomic potential forms for elemental metallic and covalent solids, e.g. EAM, FS, TB, SW, Tersoff, BOP, MEAM;
- The custom definition of functional forms via Python script;
- Extensive training and validation sets for high-efficiency computation;
Updates
- Updated in Ver.1.3: Added potential format includes Hybrid potential proposed by our group.
- Updated in Ver.1.2: Added potential format includes BOP and MEAM.
- Updated in Ver.1.1: Added potential format includes SW and Tersoff.
- Updated in Ver.1.0: Basic potential construction and evaluation for EAM, FS, TB.
License
License statement：The basic modules of EAPOTs is currently copyrighted and distributed free of charge for academic, scientific, and educational, and non commercial users with our permission. The advanced modules with specific functionals via special algorithms and technical supports may also be available until a contract for payment isestablished. This software is provided ‘as it is’ without any expressed or implied warranty. To obtain the EAPOTs, one can send an email with the registration form to the email: zrfcms@buaa.edu.cn.