An integrated software platform to build empirical interatomic potential for compound solids
Brief Introduction
EAPOTc is an integrated Empirical interAtomic POTential optimization platform for compound solids. It provides robust multi-level objective optimization strategies with various cross potential functions and extensive combinations of multiple targets such as energy, stress, force, and elasticity. Compatibility with published elemental potentials was also implemented in EAPOTc to ensure seamless combinations of different sources of elemental potentials by using the transformation invariance rules without reliability loss for the original elemental potentials. Similar to our EAPOTs code, a high-throughput (HT) scheme was designed based on automatic communication using first-principles code (e.g., VASP) to retrieve the derived properties based on energy, stress, force, and elasticity; in addition, multiple objective optimization procedures were included. The efficiency and flexibility of EAPOTc were critically validated and tested for various metallic and covalent compound systems, including HT implementation and applicability testing for extreme scenarios. It demonstrated several advantages, such as a concise and user-friendly graphical user interface, extensive compatibility between elemental potentials, robust optimization schemes, and a high degree of functional integration.
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 compound 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 EAPOTc 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 EAPOTc, one can send an email with the registration form to the email: zrfcms@buaa.edu.cn.