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ACE - Atomic Cluster Expansion
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Collab4exaNBody/exaStamp
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Overview
Build & Install
User Guide
Tutorials
microStamp MiniApp
References
About
exaStamp
Collab4exaNBody/exaStamp
Home
Overview
Overview
A little background
Distribution
Code evolution
Features
Build & Install
Build & Install
Installation guide
Installation with Spack
Installation with CMake
Running your simulation
User Guide
User Guide
User guide to exaStamp
Getting Started
Getting Started
Building Blocks
Configuration files
YAML basics
Simulation Starter Pack
Simulation Starter Pack
Baseline Slots
Global Control
Particles Species
Simulation Domain
Input Data
Interatomic Potential
Output Data
Working Example
Domain & Regions
Domain & Regions
Simulation Domain
Spatial Regions
Grids Features
Grids Features
Grid Flavor
Input
Output
Analysis
Particles Features
Particles Features
Species
Input
Output
Analysis
Interatomic Potentials
Interatomic Potentials
Force Fields
Defining the interatomic potential
Pair Potentials
Pair Potentials
Pair Potentials
Strategies
Styles
Styles
Available Models
Buckingham
Coulomb (cutoff)
Coulomb (Wolf)
Exponential-6
Exp6rf
Lennard-Jones
Ljexp6rf exp6
Ljexp6rf lj
Ljrf
Ljwolf
Reaction Field
Relax
Tabpair
Ziegler–Biersack–Littmark (ZBL)
Zero
EAM Potentials
EAM Potentials
Embedded-Atom-Model
EAM alloy
EAM Johnson
EAM Ravelo
EAM Sutton-Chen
EAM vniitf
EAM tabulated
MEAM Potentials
MEAM Potentials
MEAM
MEAM + LJ
Reactive Potentials
Reactive Potentials
LCHBOP - Long-range Carbon-Hydrogen Bond Order Potential
REBO - Reactive Empirical Bond Order Potential
Machine Learning Potentials
Machine Learning Potentials
SNAP - Spectral Neighbor Analysis Potential
NNP - Neural Network Potential
ACE - Atomic Cluster Expansion
Electrostatics Potentials
Electrostatics Potentials
Short range
Long range
Bonding Potentials
Bonding Potentials
General bonding potential
Bond
Bond
Bond potentials
Harmonic bond
OPLS bond
Quartic bond
No potential
Bend
Bend
Bending potentials
Harmonic bending
OPLS bending
Quartic bend
No potential
Torsion
Torsion
Torsion potentials
Harmonic torsion
OPLS torsion
COMPASS torsion
0.5 COMPASS torsion
Cos_two
No potential
Improper
Improper
Improper potentials
Harmonic improper
OPLS improper
No potential
Tutorials
Tutorials
Tutorials
Tutorial 1
Tutorial 2
Tutorial 3
microStamp MiniApp
microStamp MiniApp
microStamp mini application
microStamp Installation
microStamp Installation
Installation with CMake
Installation with Spack
Running microStamp
microStamp Examples
microStamp Examples
Benchmarking MD potentials
References
References
Citing exaStamp
Contribution papers
About
ACE - Atomic Cluster Expansion
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