[Feature Request] Request a new feature for development of reactive force field

[l98y3j26]

Summary

I would like to propose the development of a new feature to implement a reactive force field in the existing codebase. By incorporating reactive force field capabilities, the code would be able to simulate chemical reactions, bond breaking and formation, and other dynamic processes that are essential for studying chemical systems. This would greatly enhance the versatility and applicability of the code for a wide range of scientific research and industrial applications.

Motivation

The implementation of a reactive force field feature would significantly advance the capabilities and accuracy of the DMFF codebase, making it more relevant and applicable to a wide range of scientific research and industrial applications. Here are some key reasons why this feature is important:

Accurate Modeling of Chemical Reactions: Chemical reactions are fundamental processes in chemistry and play a crucial role in many scientific disciplines. By incorporating a reactive force field, the code would allow researchers to simulate and study chemical reactions with a high level of accuracy, enabling a deeper understanding of reaction mechanisms, kinetics, and thermodynamics.

Studying Complex Molecular Systems: Many systems of scientific interest, such as biological macromolecules, catalytic materials, and dynamic nanomaterials, involve intricate molecular interactions and reactions. A reactive force field would enable the investigation of these systems at a molecular level, providing insights into their behavior, function, and properties.

Industry Applications: The implementation of a reactive force field feature would have significant implications for industrial applications such as materials science, chemical engineering, and drug development. It could facilitate the design and optimization of novel materials with tailored properties, accelerate the discovery of new catalysts, and streamline the development of chemical processes.

While I do not have the capability to directly participate in the implementation of this feature, I am eager to support and contribute to its development in any way possible.

Suggested Solutions

No response

Further Information, Files, and Links

No response

[KuangYu]

It could be a very useful feature. Meanwhile, I would suggest we first take a look at this project: https://github.com/cagrikymk/JAX-ReaxFF. A potential solution is to repack the JAX-ReaxFF with a standard DMFF API, which in principle should be easy.

[l98y3j26]

It could be a very useful feature. Meanwhile, I would suggest we first take a look at this project: https://github.com/cagrikymk/JAX-ReaxFF. A potential solution is to repack the JAX-ReaxFF with a standard DMFF API, which in principle should be easy.

Thank you for your suggestion and the proposed solution, and I look forward to the possibility of implementing this valuable feature as soon as possible.

Besides, can this generated reactive force field be read by LAMMPS? If not, could you please solve this issue?

[KuangYu]

Sorry that I did not see this until a month later. I cannot speak for JAX-ReaxFF developers. However, according to our plan for DMFF, we can wrap any jitted functions written in JAX and call it in C++, then we can implement it in Lammps.

We should be able to include the C++ interface for DMFF in the next version (DMFF-1.0), which we plan to release this October. However, in the next version, the priority is given to OpenMM, instead of LAMMPS. Although we could try to also include a Lammps API too, but it is not the top priority yet. You can keep an eye on this issue (see https://github.com/deepmodeling/DMFF/issues/87) just in case we made any progress.