MOFFlow: Flow Matching for MOF Structure Prediction
A Riemannian flow matching framework for generating Metal-Organic Framework structures by treating building blocks as …
Materials
EAM User Guide: Voter's Handbook Chapter
Comprehensive user guide for the Embedded-Atom Method (EAM), covering theory, potential fitting, and applications to …
Embedded-Atom Method: Theory and Applications Review
Comprehensive 1993 review of the Embedded-Atom Method (EAM), covering theory, parameterization, and applications to …
MD Study of Self-Diffusion on Metal Surfaces
Molecular dynamics simulation of Iridium surface diffusion confirming atomic exchange mechanisms using EAM and many-body …
Stillinger-Weber Potential for Silicon
The 1985 paper introducing the Stillinger-Weber potential, a 3-body interaction model for molecular dynamics of …
Thermal Conductivity of the Lennard-Jones Fluid
A 1986 validation of the Evans NEMD method for simulating heat flow, identifying long-time tail anomalies near the …
Correlations in Motion of Atoms in Liquid Argon
Rahman's foundational 1964 MD simulation of 864 argon atoms revealing the cage effect and validating classical molecular …
NInChI: Toward a Chemical Identifier for Nanomaterials
NInChI (Nanomaterials InChI) extends chemical identifiers to represent complex, multi-component nanomaterials.
Learning Smooth Interatomic Potentials with eSEN
Fu et al. propose energy conservation as a key MLIP diagnostic and introduce eSEN, bridging test accuracy and real …
Liquid Argon: LAMMPS Simulation
LAMMPS molecular dynamics simulation of liquid argon demonstrating fundamental liquid-state behavior and molecular …
Modernizing Rahman's 1964 Argon Simulation
How I used modern software engineering (caching, vectorization, and dependency locking) to reproduce a 60-year-old …
Embedded-Atom Method: Impurities and Defects in Metals
Daw and Baskes's foundational 1984 paper introducing the Embedded-Atom Method (EAM), a many-body potential for metal …