Introduces a Dirac notation formalism for atomic environments that unifies SOAP power spectra, Behler-Parrinello symmetry functions, and other density-based structural representations under a single theoretical framework.
Proposes Ewald message passing, a Fourier-space scheme inspired by Ewald summation that captures long-range interactions in molecular graphs. The method is architecture-agnostic and improves energy MAEs by 10% on OC20 and 16% on OE62 across four baseline GNN models.
A comprehensive review of how solid-state materials can be numerically represented for machine learning, spanning structural features, graph neural networks, compositional descriptors, transfer learning, and generative models for inverse design.
LLM-Prop uses the encoder half of T5, fine-tuned on Robocrystallographer text descriptions, to predict crystal properties. It outperforms GNN baselines like ALIGNN on band gap and volume prediction while using fewer parameters.
MOFFlow is the first deep generative model tailored for Metal-Organic Framework (MOF) structure prediction. It utilizes Riemannian flow matching on SE(3) to assemble rigid building blocks (metal nodes and organic linkers), achieving higher accuracy and scalability than atom-based methods on large systems.
This 1994 handbook chapter serves as a practical user guide for the Embedded-Atom Method (EAM). It details the theoretical derivation from density-functional theory, synthesizes related methods like the Glue Model, and provides a complete tutorial on fitting potentials, illustrated with a specific implementation for the Ni-Al-B system.
This 1993 review systematizes the Embedded-Atom Method (EAM) as a practical semi-empirical approach for metallic systems. It synthesizes theory, applications, and connections to related methods while addressing the limitations of pair potentials.
This paper validates the homogeneous Evans method for calculating thermal conductivity against experimental Argon data. It demonstrates broad agreement across the phase diagram but identifies significant non-monotonic behavior and enhanced long-time tails near the critical point.
This study provides the first direct experimental proof that rate oscillations in catalytic CO oxidation on supported Pt are driven by a periodic oxidation and reduction of the catalyst surface. By monitoring Bragg peak intensities in situ, the authors confirm the ‘oxide model’ over competing reconstruction or carbon models.
A molecular dynamics investigation using EAM and many-body potentials to elucidate atomic exchange mechanisms on Iridium surfaces, verifying Field Ion Microscope observations.
Stillinger and Weber propose a 3-body interaction potential that stabilizes the diamond crystal structure of silicon and reproduces liquid properties through molecular dynamics, addressing the inability of standard pair potentials to model tetrahedral semiconductors.
This work validated classical Molecular Dynamics for simulating liquids, revealing the ‘cage effect’ in velocity autocorrelation and establishing predictor-corrector integration algorithms for N-body problems.