Index

A

API

C

CLI	Command Line Interface

H

HPO HPO Configuration

Hyperparameter Hyperparameter Optimization

L

Learned Parameter

N

Nested Fitting Configuration

Nested Fitting Procedure NFP

P

Performance constraint

S

Search Space Constraint

T

tadah::core::Context (C++ class) tadah::core::Context::add (C++ function) tadah::core::Context::addInternal (C++ function) tadah::core::Context::clear (C++ function) tadah::core::Context::contains (C++ function) tadah::core::Context::Context (C++ function), [1] tadah::core::Context::deserialize (C++ function) tadah::core::Context::get (C++ function), [1], [2] tadah::core::Context::getMapRef (C++ function) tadah::core::Context::merge (C++ function) tadah::core::Context::operator() (C++ function) tadah::core::Context::operator<< (C++ function) tadah::core::Context::operator= (C++ function) tadah::core::Context::operator== (C++ function) tadah::core::Context::remove (C++ function) tadah::core::Context::serialize (C++ function) tadah::core::Context::size (C++ function), [1] tadah::mlip::Atom (C++ struct) tadah::mlip::Atom::Atom (C++ function), [1], [2] tadah::mlip::Atom::force (C++ member) tadah::mlip::Atom::is_the_same (C++ function) tadah::mlip::Atom::operator<< (C++ function) tadah::mlip::Atom::operator== (C++ function) tadah::mlip::Atom::position (C++ member) tadah::mlip::DescriptorsCalc (C++ class) tadah::mlip::DescriptorsCalc::calc (C++ function), [1] tadah::mlip::DescriptorsCalc::calc_rho (C++ function) tadah::mlip::DescriptorsCalc::DescriptorsCalc (C++ function), [1] tadah::mlip::DescriptorsCalc::layout (C++ function) tadah::mlip::DesignMatrix (C++ class) tadah::mlip::DesignMatrix::build (C++ function), [1] tadah::mlip::DesignMatrix::DesignMatrix (C++ function) tadah::mlip::DesignMatrix::layout_ (C++ member) tadah::mlip::DesignMatrix::refresh_context_scalars (C++ function) tadah::mlip::M_BLR (C++ class) tadah::mlip::M_KRR (C++ class) tadah::mlip::NNFinder (C++ class) tadah::mlip::NNFinder::build (C++ function), [1] tadah::mlip::NNFinder::calc (C++ function), [1], [2], [3] tadah::mlip::NNFinder::calc_binned (C++ function) tadah::mlip::NNFinder::calc_naive (C++ function) tadah::mlip::NNFinder::check_box (C++ function) tadah::mlip::NNFinder::deduplicate (C++ function) tadah::mlip::NNFinder::NNFinder (C++ function) tadah::mlip::NNFinder::num_shifts (C++ function) tadah::mlip::StDescriptors (C++ struct) tadah::mlip::StDescriptors::aeds (C++ member) tadah::mlip::StDescriptors::fd (C++ member) tadah::mlip::StDescriptors::normalised (C++ member) tadah::mlip::StDescriptors::StDescriptors (C++ function), [1] tadah::mlip::StDescriptorsDB (C++ struct) tadah::mlip::StDescriptorsDB::add (C++ function) tadah::mlip::StDescriptorsDB::operator() (C++ function) tadah::mlip::StDescriptorsDB::size (C++ function) tadah::mlip::StDescriptorsDB::StDescriptorsDB (C++ function) tadah::mlip::Structure (C++ struct) tadah::mlip::Structure::add_atom (C++ function) tadah::mlip::Structure::atoms (C++ member) tadah::mlip::Structure::cell (C++ member) tadah::mlip::Structure::dump_to_file (C++ function), [1] tadah::mlip::Structure::energy (C++ member) tadah::mlip::Structure::eweight (C++ member) tadah::mlip::Structure::fweight (C++ member) tadah::mlip::Structure::get_density (C++ function) tadah::mlip::Structure::get_natoms_map (C++ function) tadah::mlip::Structure::get_nn_iindex (C++ function) tadah::mlip::Structure::get_pressure (C++ function) tadah::mlip::Structure::get_temperature (C++ function) tadah::mlip::Structure::get_unique_elements (C++ function) tadah::mlip::Structure::get_virial_pressure (C++ function) tadah::mlip::Structure::get_volume (C++ function) tadah::mlip::Structure::is_the_same (C++ function) tadah::mlip::Structure::label (C++ member) tadah::mlip::Structure::natoms (C++ function) tadah::mlip::Structure::nn_pos (C++ function) tadah::mlip::Structure::nn_size (C++ function) tadah::mlip::Structure::operator() (C++ function) tadah::mlip::Structure::operator<< (C++ function) tadah::mlip::Structure::operator== (C++ function) tadah::mlip::Structure::read (C++ function), [1] tadah::mlip::Structure::remove_atom (C++ function) tadah::mlip::Structure::save (C++ function), [1] tadah::mlip::Structure::stress (C++ member) tadah::mlip::Structure::Structure (C++ function) tadah::mlip::Structure::sweight (C++ member) tadah::mlip::Structure::T (C++ member) tadah::mlip::StructureDB (C++ struct) tadah::mlip::StructureDB::add (C++ function), [1], [2], [3], [4] tadah::mlip::StructureDB::calc_natoms (C++ function), [1] tadah::mlip::StructureDB::check_atom_key (C++ function) tadah::mlip::StructureDB::check_watom_key (C++ function) tadah::mlip::StructureDB::count (C++ function), [1] tadah::mlip::StructureDB::dbidx (C++ member) tadah::mlip::StructureDB::dump_to_file (C++ function) tadah::mlip::StructureDB::find_unique_elements (C++ function), [1] tadah::mlip::StructureDB::get_unique_elements (C++ function)

tadah::mlip::StructureDB::operator() (C++ function), [1] tadah::mlip::StructureDB::operator<< (C++ function) tadah::mlip::StructureDB::remove (C++ function) tadah::mlip::StructureDB::size (C++ function), [1] tadah::mlip::StructureDB::StructureDB (C++ function), [1] tadah::models::BF_Base (C++ struct) tadah::models::BF_Linear (C++ struct) tadah::models::BF_Polynomial2 (C++ struct) tadah::models::Cut_Base (C++ class) tadah::models::Cut_Base::calc_double_prime (C++ function) tadah::models::Cut_Base::calc_drcut (C++ function) tadah::models::Cut_Base::calc_prime_drcut (C++ function) tadah::models::Cut_Base::kind (C++ function) tadah::models::Cut_Base::val_at_rcut (C++ function) tadah::models::Cut_Cos (C++ class) tadah::models::Cut_CosS (C++ class) tadah::models::Cut_Dummy (C++ class) tadah::models::Cut_Poly (C++ class) tadah::models::Cut_PolyS (C++ class) tadah::models::Cut_PT (C++ class) tadah::models::Cut_SinInv (C++ class) tadah::models::Cut_Tanh (C++ class) tadah::models::D2_Base (C++ class) tadah::models::D2_Base::calc_aed (C++ function) tadah::models::D2_Base::calc_all (C++ function) tadah::models::D2_Base::calc_dDdtheta (C++ function) tadah::models::D2_Base::calc_dXijdri (C++ function) tadah::models::D2_Base::calc_dXijdri_dtheta (C++ function) tadah::models::D2_Base::calc_fd_approx (C++ function) tadah::models::D2_Blip (C++ class) tadah::models::D2_BP (C++ class) tadah::models::D2_Dummy (C++ class) tadah::models::D2_EAM (C++ class) tadah::models::D2_LJ (C++ class) tadah::models::D2_MIE (C++ class) tadah::models::D2_mJoin (C++ class) tadah::models::D2_ZBL (C++ class) tadah::models::DM_Base (C++ class) tadah::models::DM_Base::calc_aed (C++ function) tadah::models::DM_Base::calc_daed_dtheta (C++ function), [1] tadah::models::DM_Base::calc_drhoi_dtheta (C++ function), [1] tadah::models::DM_Base::calc_dXijdri (C++ function), [1] tadah::models::DM_Base::calc_dXijdri_dtheta (C++ function), [1] tadah::models::DM_Base::calc_dXijdri_dXjidri (C++ function) tadah::models::DM_Base::calc_rho (C++ function) tadah::models::DM_Base::calc_rho_mb (C++ function) tadah::models::DM_Base::init_rhoi (C++ function) tadah::models::DM_Base::label (C++ function) tadah::models::DM_Base::rhoi_size (C++ function) tadah::models::DM_Base::rhoip_size (C++ function) tadah::models::DM_Blip (C++ class) tadah::models::DM_Dummy (C++ class) tadah::models::DM_EAD (C++ class) tadah::models::DM_EAM (C++ class) tadah::models::DM_mEAD (C++ class) tadah::models::DM_mJoin (C++ class) tadah::models::DM_Poly (C++ class) tadah::models::F_Base (C++ class) tadah::models::F_Base::calc_d2F (C++ function) tadah::models::F_Base::calc_dF (C++ function) tadah::models::F_Base::calc_dF_dtheta (C++ function) tadah::models::F_Base::calc_dFp_dtheta (C++ function) tadah::models::F_Base::calc_F (C++ function) tadah::models::F_Base::expands_dimensions (C++ member) tadah::models::F_Base::output_dim (C++ function) tadah::models::F_Base::rotationally_invariant (C++ member) tadah::models::F_Blip (C++ class) tadah::models::F_mEnv (C++ class) tadah::models::F_RLR (C++ class) tadah::models::F_SQ (C++ class) tadah::models::F_SQRT (C++ class) tadah::models::Function_Base (C++ struct) tadah::models::Function_Base::get_label (C++ function) tadah::models::Kern_Base (C++ class) tadah::models::Kern_Base::calc_dKdtheta (C++ function) tadah::models::Kern_Base::get_basis (C++ function), [1] tadah::models::Kern_Base::prime (C++ function) tadah::models::Kern_Base::set_basis (C++ function) tadah::models::Kern_Linear (C++ class) tadah::models::Kern_LQ (C++ class) tadah::models::Kern_Polynomial (C++ class) tadah::models::Kern_Quadratic (C++ class) tadah::models::Kern_RBF (C++ class) tadah::models::Kern_Sigmoid (C++ class) tadah::models::M_Core (C++ class) tadah::models::M_Core::get_weights (C++ function) tadah::models::M_Core::get_weights_uncertainty (C++ function) tadah::models::M_Core::is_trained (C++ function) tadah::models::M_Core::predict (C++ function) tadah::models::M_Core::reset_trained (C++ function) tadah::models::M_Core::set_weights (C++ function) tadah::models::M_Core::trained (C++ member) tadah::models::M_Core::verbose (C++ member) tadah::models::M_Core::weights (C++ member) tadah::models::M_Core::~M_Core (C++ function) Training Configuration