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 significantly higher accuracy and scalability than atom-based methods on large systems.
This seminal 1994 handbook chapter serves as a definitive 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 seminal 1993 review systematizes the Embedded-Atom Method (EAM) as a robust semi-empirical approach for metallic systems. It synthesizes theory, applications, and connections to related methods while addressing the limitations of pair potentials.
A molecular dynamics investigation using EAM and many-body potentials to elucidate atomic exchange mechanisms on Iridium surfaces, verifying Field Ion Microscope observations.
This foundational work proposes the Stillinger-Weber potential, a 3-body interaction model that successfully stabilizes the diamond crystal structure of silicon and reproduces its liquid properties, overcoming the limitations of standard 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 seminal work validated the use of classical Molecular Dynamics for simulating liquids, revealing the ‘cage effect’ in velocity autocorrelation and establishing the standard predictor-corrector integration algorithms for N-body problems.
A speculative 2022 engineering proposal for terraforming Venus by constructing a nitrogen-filled honeycomb structure floating at 50 km altitude where temperature and pressure are Earth-like, avoiding the need to remove Venus’s massive atmosphere while using photosynthesis to convert CO2 into breathable air and structural materials.
Can we create a SMILES-like notation for nanomaterials? A collaborative workshop tackles the challenge of representing complex, multi-component nanomaterials with a proposed extension to the established InChI system.
ICML 2025 paper proposing energy conservation metrics as critical diagnostics for machine learning interatomic potentials and introducing eSEN, a novel architecture designed to bridge the gap between test-set accuracy and real simulation performance on materials property prediction.
Explore the molecular dynamics of liquid argon in this fundamental LAMMPS simulation. This classic system demonstrates liquid-state behavior and serves as a benchmark for molecular dynamics methods.
I replicated Rahman’s landmark 1964 liquid argon molecular dynamics simulation using modern tools, building a production-grade Python analysis pipeline with intelligent caching, vectorization, and type safety to bridge vintage science with contemporary software engineering.