[Feat]: Where can I find the thermal conductivity calculation code used in the MatterSim follow-up work?

[xqh19970407]

Contact Details

hanxiaoqi@ruc.edu.cn

Feature Description

We would like to request the public release of the thermal conductivity calculation workflow used in the MatterSim team’s follow-up work “Probing the Limit of Heat Transfer in Inorganic Crystals with Deep Learning”.

In particular, it would be highly valuable if the MatterSim team could make available the scripts, interfaces, or reference implementations that connect MatterSim predictions to downstream phonon and thermal transport calculations, including, but not limited to:

Generation of second- and third-order interatomic force constants,

Interfaces to phonon and Boltzmann transport equation (BTE) solvers (e.g., phonopy, phono3py, or equivalent tools),

Example scripts or workflows for computing lattice thermal conductivity from MatterSim-relaxed structures.

At a minimum, providing documentation or illustrative pipelines describing how MatterSim outputs were used to obtain the thermal conductivity results reported in the paper would already be extremely helpful.

Motivation

The paper demonstrates that MatterSim can be successfully extended to large-scale screening of thermal conductivity, which is a highly nontrivial and computationally intensive property. However, without access to the corresponding workflow or reference implementation, it is difficult for other researchers to:

Reproduce the thermal conductivity results reported in the work,

Apply the same methodology to new material systems,

Integrate MatterSim into their own high-throughput phonon and thermal transport pipelines.

Releasing this workflow would significantly enhance reproducibility, transparency, and usability of MatterSim, and would allow the community to fully leverage MatterSim not only for structure and force prediction, but also for predictive thermal transport studies. This would further strengthen MatterSim’s impact as a general-purpose foundation model for materials simulations.

Proposed Solution

No response

Contribution Interest

• I'm interested in potentially implementing this feature
• I can provide guidance, but cannot implement
• I'm just suggesting the feature for the community

Code of Conduct

• I agree to follow the project's Code of Conduct

[yanghan234]

You may refer to the codes in the PR #117. We will probably merge it to the main branch later.