249 citations · 249 across the 1 of their papers we have counts for
2 papers
physics.chem-ph2024★ 249 cited
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang +85
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much…
physics.comp-ph2023
wfl Python Toolkit for Creating Machine Learning Interatomic Potentials and Related Atomistic Simulation Workflows
Elena Gelžinytė, Simon Wengert, Tamás K. Stenczel +4
Predictive atomistic simulations are increasingly employed for data intensive high throughput studies that take advantage of constantly growing computational resources. To handle t…