4 papers
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Quantum mechanical dataset of 836k neutral closed shell molecules with upto 5 heavy atoms from CNOFSiPSClBr
Danish Khan, Anouar Benali, Scott Y. H. Kim +2
We introduce the Vector-QM24 (VQM24) dataset comprehensively covering all possible neutral closed-shell small organic and inorganic molecules with up to five heavy (\textit{p}-bloc…
Alchemical harmonic approximation based potential for iso-electronic diatomics: Foundational baseline for -machine learning
Simon León Krug, Danish Khan, O. Anatole von Lilienfeld
We introduce the alchemical harmonic approximation (AHA) of the absolute electronic energy for charge-neutral iso-electronic diatomics at fixed interatomic distance . To accou…
Generalized convolutional many body distribution functional representations
Danish Khan, O. Anatole von Lilienfeld
Modern machine learning (ML) models of chemical and materials systems with billions of parameters require vast training datasets and considerable computational efforts. Lightweight…