8 papers
Ab initio study of strain-driven vacancy clustering in aluminum
Sayan Bhowmik, Abhiraj Sharma, Andrew J. Medford +2
We present a first principles investigation of strain-driven vacancy clustering in aluminum. Specifically, we perform Kohn-Sham density functional theory calculations to study the…
The Open DAC 2025 Dataset for Sorbent Discovery in Direct Air Capture
Anuroop Sriram, Logan M. Brabson, Xiaohan Yu +12
Identifying useful sorbent materials for direct air capture (DAC) from humid air remains a challenge. We present the Open DAC 2025 (ODAC25) dataset, a significant expansion and imp…
Comparing classical and machine learning force fields for modeling deformation of solid sorbents relevant for direct air capture
Logan M. Brabson, Andrew J. Medford, David S. Sholl
Direct air capture (DAC) with solid sorbents such as metal-organic frameworks (MOFs) is a promising approach for negative carbon emissions. Computational materials screening can he…
SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations
Tian Tian, Lucas R Timmerman, Shashikant Kumar +3
Density Functional Theory (DFT) is the de facto workhorse for large-scale electronic structure calculations in chemistry and materials science. While plane-wave DFT implementations…
Fitting micro-kinetic models to transient kinetics of temporal analysis of product reactors using kinetics-informed neural networks
Dingqi Nai, Gabriel S. Gusmão, Zachary A. Kilwein +2
The temporal analysis of products (TAP) technique produces extensive transient kinetic data sets, but it is challenging to translate the large quantity of raw data into physically…
Overcoming the chemical complexity bottleneck in on-the-fly machine learned molecular dynamics simulations
Lucas R. Timmerman, Shashikant Kumar, Phanish Suryanarayana +1
We develop a framework for on-the-fly machine learned force field molecular dynamics simulations based on the multipole featurization scheme that overcomes the bottleneck with the…