n2p2 - A neural network potential package
Overview
Topics
Build instructions
Atomic environment descriptors
NNP configuration: keywords
Configuration file format
NNP training procedure
Units
Interfaces
LAMMPS interface
CabanaMD interface
Tools
The libnnp core library
nnp-atomenv
nnp-checkf
nnp-convert
nnp-norm
nnp-predict
nnp-prune
nnp-select
nnp-scaling
nnp-train
Miscellaneous
CabanaMD GPU build example
Descriptor analysis/Coarse-graining
API
Neural network
Cutoff functions
Symmetry function types
Symmetry function scaling
Memory layout
About
Authors
How to cite
License
Changelog
n2p2 - A neural network potential package
Index
Index
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N
nnp::Atom (C++ struct)
nnp::Atom::charge (C++ member)
nnp::Atom::dEdG (C++ member)
nnp::Atom::dGdr (C++ member)
nnp::Atom::element (C++ member)
nnp::Atom::energy (C++ member)
nnp::Atom::f (C++ member)
nnp::Atom::fRef (C++ member)
nnp::Atom::G (C++ member)
nnp::Atom::index (C++ member)
nnp::Atom::Neighbor (C++ struct)
nnp::Atom::Neighbor::d (C++ member)
nnp::Atom::Neighbor::dGdr (C++ member)
nnp::Atom::Neighbor::dr (C++ member)
nnp::Atom::Neighbor::element (C++ member)
nnp::Atom::Neighbor::index (C++ member)
nnp::Atom::neighbors (C++ member)
nnp::Atom::r (C++ member)
nnp::CoreFunction::Type (C++ enum)
nnp::CoreFunction::Type::EXP (C++ enumerator)
nnp::CoreFunction::Type::POLY1 (C++ enumerator)
nnp::CoreFunction::Type::POLY2 (C++ enumerator)
nnp::CoreFunction::Type::POLY3 (C++ enumerator)
nnp::CoreFunction::Type::POLY4 (C++ enumerator)
nnp::CutoffFunction::CutoffType (C++ enum)
nnp::CutoffFunction::CutoffType::CT_COS (C++ enumerator)
nnp::CutoffFunction::CutoffType::CT_EXP (C++ enumerator)
nnp::CutoffFunction::CutoffType::CT_HARD (C++ enumerator)
nnp::CutoffFunction::CutoffType::CT_POLY1 (C++ enumerator)
nnp::CutoffFunction::CutoffType::CT_POLY2 (C++ enumerator)
nnp::CutoffFunction::CutoffType::CT_POLY3 (C++ enumerator)
nnp::CutoffFunction::CutoffType::CT_POLY4 (C++ enumerator)
nnp::CutoffFunction::CutoffType::CT_TANH (C++ enumerator)
nnp::CutoffFunction::CutoffType::CT_TANHU (C++ enumerator)
nnp::Dataset (C++ class)
nnp::Dataset::structures (C++ member)
nnp::ElementMap (C++ class)
nnp::ElementMap::operator[] (C++ function)
,
[1]
nnp::NeuralNetwork::ActivationFunction (C++ enum)
nnp::NeuralNetwork::ActivationFunction::AF_COS (C++ enumerator)
nnp::NeuralNetwork::ActivationFunction::AF_EXP (C++ enumerator)
nnp::NeuralNetwork::ActivationFunction::AF_GAUSSIAN (C++ enumerator)
nnp::NeuralNetwork::ActivationFunction::AF_HARMONIC (C++ enumerator)
nnp::NeuralNetwork::ActivationFunction::AF_IDENTITY (C++ enumerator)
nnp::NeuralNetwork::ActivationFunction::AF_LOGISTIC (C++ enumerator)
nnp::NeuralNetwork::ActivationFunction::AF_RELU (C++ enumerator)
nnp::NeuralNetwork::ActivationFunction::AF_REVLOGISTIC (C++ enumerator)
nnp::NeuralNetwork::ActivationFunction::AF_SOFTPLUS (C++ enumerator)
nnp::NeuralNetwork::ActivationFunction::AF_TANH (C++ enumerator)
nnp::split (C++ function)
nnp::strpr (C++ function)
nnp::Structure (C++ struct)
nnp::Structure::atoms (C++ member)
nnp::Structure::box (C++ member)
nnp::Structure::chargeRef (C++ member)
nnp::Structure::energy (C++ member)
nnp::Structure::energyRef (C++ member)
nnp::Structure::index (C++ member)
nnp::SymFnc::ScalingType (C++ enum)
nnp::SymFnc::ScalingType::ST_CENTER (C++ enumerator)
nnp::SymFnc::ScalingType::ST_NONE (C++ enumerator)
nnp::SymFnc::ScalingType::ST_SCALE (C++ enumerator)
nnp::SymFnc::ScalingType::ST_SCALECENTER (C++ enumerator)
nnp::SymFnc::ScalingType::ST_SCALESIGMA (C++ enumerator)
nnp::SymFncBaseComp::setCompactFunction (C++ function)
nnp::SymFncCompAngn (C++ class)
nnp::SymFncCompAngnWeighted (C++ class)
nnp::SymFncCompAngw (C++ class)
nnp::SymFncCompAngwWeighted (C++ class)
nnp::SymFncCompRad (C++ class)
nnp::SymFncCompRadWeighted (C++ class)
nnp::SymFncExpAngn (C++ class)
nnp::SymFncExpAngnWeighted (C++ class)
nnp::SymFncExpAngw (C++ class)
nnp::SymFncExpRad (C++ class)
nnp::SymFncExpRadWeighted (C++ class)
nnp::Vec3D (C++ struct)
nnp::Vec3D::cross (C++ function)
nnp::Vec3D::norm (C++ function)
nnp::Vec3D::norm2 (C++ function)
nnp::Vec3D::normalize (C++ function)
nnp::Vec3D::r (C++ member)