2 papers
cond-mat.mtrl-sci2024
Materials Learning Algorithms (MALA): Scalable Machine Learning for Electronic Structure Calculations in Large-Scale Atomistic Simulations
Attila Cangi, Lenz Fiedler, Bartosz Brzoza +11
We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for…
physics.comp-ph2019
Argon Simulations with EM3, a New Modular Molecular Mechanics Program
Andrew Rohskopf
Argon molecular dynamics (MD) simulations are performed with a newly developed MD program, Easy M(1)odular M(2)olecular M(3)echanics (EM3). The program was developed in an object-o…