Index

A

active_learning_step module active_learning_step.active_learning module active_learning_step.active_learning_step module active_learning_step.check module active_learning_step.check_committee module active_learning_step.check_committee_parameters module active_learning_step.check_committee_step module active_learning_step.cli module active_learning_step.committee module active_learning_step.covalent_radii module active_learning_step.engine module active_learning_step.lammps_data module active_learning_step.launch module active_learning_step.metadata module active_learning_step.molecules module active_learning_step.pool module active_learning_step.samplers module active_learning_step.score module active_learning_step.score_pool module active_learning_step.score_pool_parameters module active_learning_step.score_pool_step module active_learning_step.select_frames module

active_learning_step.select_frames_parameters module active_learning_step.select_frames_step module active_learning_step.selection module active_learning_step.substep module active_learning_step.threads module active_learning_step.thresholds module active_learning_step.tk_active_learning module active_learning_step.tk_check_committee module active_learning_step.tk_score_pool module active_learning_step.tk_select_frames module active_learning_step.tk_substep module active_learning_step.tk_train_committee module active_learning_step.train module active_learning_step.train_committee module active_learning_step.train_committee_parameters module active_learning_step.train_committee_step module ActiveLearning (class in active_learning_step.active_learning) ActiveLearningStep (class in active_learning_step.active_learning_step) analyze() (active_learning_step.active_learning.ActiveLearning method) (active_learning_step.check_committee.CheckCommittee method) (active_learning_step.score_pool.ScorePool method) (active_learning_step.select_frames.SelectFrames method) (active_learning_step.train_committee.TrainCommittee method) as_atoms() (in module active_learning_step.molecules) ATM_PER_EV_A3 (in module active_learning_step.committee) ATOMIC_SECTIONS (in module active_learning_step.lammps_data)

B

BOND_TOLERANCE (in module active_learning_step.molecules)

build_committee() (in module active_learning_step.engine)

C

calibrate_threshold() (in module active_learning_step.committee) (in module active_learning_step.thresholds) canvas (active_learning_step.tk_active_learning.TkActiveLearning attribute) check_committee() (in module active_learning_step.check) check_data() (in module active_learning_step.lammps_data) CheckCommittee (class in active_learning_step.check_committee) CheckCommitteeParameters (class in active_learning_step.check_committee_parameters) CheckCommitteeStep (class in active_learning_step.check_committee_step) choose() (in module active_learning_step.selection) code_directory() (in module active_learning_step.launch) COLUMNS (in module active_learning_step.score) Committee (class in active_learning_step.committee) committee_directory() (active_learning_step.substep.Substep method) committee_mean_potential() (in module active_learning_step.engine) CommitteeEngine() (in module active_learning_step.engine) CommitteeMeanCore (class in active_learning_step.engine)

configuration_name() (in module active_learning_step.pool) copy_to_new_system() (in module active_learning_step.select_frames) COVALENT_RADII (in module active_learning_step.covalent_radii) create_dialog() (active_learning_step.tk_active_learning.TkActiveLearning method) (active_learning_step.tk_substep.TkSubstep method) create_node() (active_learning_step.active_learning_step.ActiveLearningStep method) (active_learning_step.check_committee_step.CheckCommitteeStep method) (active_learning_step.score_pool_step.ScorePoolStep method) (active_learning_step.select_frames_step.SelectFramesStep method) (active_learning_step.train_committee_step.TrainCommitteeStep method) create_tk_node() (active_learning_step.active_learning_step.ActiveLearningStep method) (active_learning_step.check_committee_step.CheckCommitteeStep method) (active_learning_step.score_pool_step.ScorePoolStep method) (active_learning_step.select_frames_step.SelectFramesStep method) (active_learning_step.train_committee_step.TrainCommitteeStep method) cutoff (active_learning_step.committee.Committee attribute) (active_learning_step.engine.CommitteeMeanCore attribute)

D

database() (active_learning_step.select_frames.SelectFrames method) DEFAULT_RANK (in module active_learning_step.selection) description() (active_learning_step.active_learning_step.ActiveLearningStep method) (active_learning_step.check_committee_step.CheckCommitteeStep method) (active_learning_step.score_pool_step.ScorePoolStep method) (active_learning_step.select_frames_step.SelectFramesStep method) (active_learning_step.train_committee_step.TrainCommitteeStep method) description_text() (active_learning_step.active_learning.ActiveLearning method) (active_learning_step.check_committee.CheckCommittee method) (active_learning_step.score_pool.ScorePool method) (active_learning_step.select_frames.SelectFrames method) (active_learning_step.train_committee.TrainCommittee method)

device() (active_learning_step.substep.Substep method) dialog (active_learning_step.tk_active_learning.TkActiveLearning attribute) dialog_title (active_learning_step.tk_check_committee.TkCheckCommittee attribute) (active_learning_step.tk_score_pool.TkScorePool attribute) (active_learning_step.tk_select_frames.TkSelectFrames attribute) (active_learning_step.tk_substep.TkSubstep attribute) (active_learning_step.tk_train_committee.TkTrainCommittee attribute) disagreement() (active_learning_step.committee.Committee method) (in module active_learning_step.committee)

E

engine_command() (in module active_learning_step.launch)

F

file_sha256() (in module active_learning_step.train) fold_plan() (in module active_learning_step.train)

forward() (active_learning_step.committee.Committee method) (active_learning_step.engine.CommitteeMeanCore method) from_checkpoints() (active_learning_step.committee.Committee class method)

G

git_revision (active_learning_step.active_learning.ActiveLearning property) (active_learning_step.check_committee.CheckCommittee property) (active_learning_step.score_pool.ScorePool property) (active_learning_step.select_frames.SelectFrames property) (active_learning_step.substep.Substep property) (active_learning_step.train_committee.TrainCommittee property)

global_options (active_learning_step.substep.Substep property)

H

h (active_learning_step.tk_active_learning.TkActiveLearning attribute) header (active_learning_step.check_committee.CheckCommittee property) (active_learning_step.score_pool.ScorePool property) (active_learning_step.select_frames.SelectFrames property) (active_learning_step.substep.Substep property) (active_learning_step.train_committee.TrainCommittee property)

I

input_only (active_learning_step.substep.Substep property) IONIC_ELEMENTS (in module active_learning_step.molecules)

is_runable (active_learning_step.substep.Substep property) iter_frames() (in module active_learning_step.pool) iter_records() (in module active_learning_step.pool)

K

kfold_indices() (in module active_learning_step.committee) (in module active_learning_step.thresholds)

KindBatchSampler (class in active_learning_step.samplers) kinds_of() (in module active_learning_step.samplers)

L

load_frames() (in module active_learning_step.train)

M

main() (in module active_learning_step.cli) (in module active_learning_step.engine) make_trainer() (in module active_learning_step.train) masses() (in module active_learning_step.committee) (in module active_learning_step.molecules) MAX_BONDS (in module active_learning_step.molecules) members (active_learning_step.committee.Committee attribute) (active_learning_step.engine.CommitteeMeanCore attribute) metadata (in module active_learning_step.metadata) MIN_DISTANCE (in module active_learning_step.molecules) mlff_config() (active_learning_step.substep.Substep method) MODEL_KEYS (active_learning_step.tk_score_pool.TkScorePool attribute) module active_learning_step active_learning_step.active_learning active_learning_step.active_learning_step active_learning_step.check active_learning_step.check_committee active_learning_step.check_committee_parameters active_learning_step.check_committee_step active_learning_step.cli active_learning_step.committee active_learning_step.covalent_radii active_learning_step.engine active_learning_step.lammps_data active_learning_step.launch active_learning_step.metadata active_learning_step.molecules active_learning_step.pool active_learning_step.samplers active_learning_step.score active_learning_step.score_pool active_learning_step.score_pool_parameters active_learning_step.score_pool_step active_learning_step.select_frames active_learning_step.select_frames_parameters active_learning_step.select_frames_step active_learning_step.selection active_learning_step.substep active_learning_step.threads active_learning_step.thresholds active_learning_step.tk_active_learning active_learning_step.tk_check_committee active_learning_step.tk_score_pool active_learning_step.tk_select_frames active_learning_step.tk_substep active_learning_step.tk_train_committee active_learning_step.train active_learning_step.train_committee active_learning_step.train_committee_parameters active_learning_step.train_committee_step

MOLECULAR_COUNTS (in module active_learning_step.lammps_data) molecular_pressure() (in module active_learning_step.committee) molecular_virial() (in module active_learning_step.committee) molecules() (in module active_learning_step.committee) (in module active_learning_step.molecules) molecules_of_configuration() (in module active_learning_step.molecules) my_description (active_learning_step.active_learning_step.ActiveLearningStep attribute) (active_learning_step.check_committee_step.CheckCommitteeStep attribute) (active_learning_step.score_pool_step.ScorePoolStep attribute) (active_learning_step.select_frames_step.SelectFramesStep attribute) (active_learning_step.train_committee_step.TrainCommitteeStep attribute)

N

node (active_learning_step.tk_active_learning.TkActiveLearning attribute)

node_feature_dim (active_learning_step.engine.CommitteeMeanCore attribute)

O

options (active_learning_step.active_learning.ActiveLearning attribute) (active_learning_step.check_committee.CheckCommittee attribute) (active_learning_step.score_pool.ScorePool attribute) (active_learning_step.select_frames.SelectFrames attribute) (active_learning_step.substep.Substep property) (active_learning_step.train_committee.TrainCommittee attribute)

P

PAIRS (in module active_learning_step.check) parameters (active_learning_step.active_learning.ActiveLearning attribute) (active_learning_step.check_committee.CheckCommittee attribute) (active_learning_step.check_committee_parameters.CheckCommitteeParameters attribute) (active_learning_step.score_pool.ScorePool attribute) (active_learning_step.score_pool_parameters.ScorePoolParameters attribute) (active_learning_step.select_frames.SelectFrames attribute) (active_learning_step.select_frames_parameters.SelectFramesParameters attribute) (active_learning_step.train_committee.TrainCommittee attribute) (active_learning_step.train_committee_parameters.TrainCommitteeParameters attribute) parse_caps() (in module active_learning_step.selection) parse_costs() (in module active_learning_step.selection)

parse_rank() (in module active_learning_step.selection) parse_thresholds() (in module active_learning_step.selection) parser (active_learning_step.active_learning.ActiveLearning attribute) (active_learning_step.check_committee.CheckCommittee attribute) (active_learning_step.score_pool.ScorePool attribute) (active_learning_step.select_frames.SelectFrames attribute) (active_learning_step.train_committee.TrainCommittee attribute) parser() (in module active_learning_step.cli) pool_format() (in module active_learning_step.pool) POOL_KEYS (in module active_learning_step.score_pool) predict() (active_learning_step.committee.Committee method) pressure() (in module active_learning_step.committee)

R

read_folds() (in module active_learning_step.check) read_names() (in module active_learning_step.selection) read_scores() (in module active_learning_step.selection) record_to_atoms() (in module active_learning_step.pool) require_training_xnn() (in module active_learning_step.train) reset_dialog() (active_learning_step.tk_substep.TkSubstep method) resolve_files() (active_learning_step.substep.Substep method) resolve_threads() (in module active_learning_step.threads)

right_click() (active_learning_step.tk_active_learning.TkActiveLearning method) (active_learning_step.tk_substep.TkSubstep method) run() (active_learning_step.active_learning.ActiveLearning method) (active_learning_step.check_committee.CheckCommittee method) (active_learning_step.score_pool.ScorePool method) (active_learning_step.select_frames.SelectFrames method) (active_learning_step.train_committee.TrainCommittee method) run_seamm_al() (active_learning_step.substep.Substep method)

S

save_as_model() (active_learning_step.train_committee.TrainCommittee method) score() (active_learning_step.committee.Committee method) score_pool() (in module active_learning_step.score) ScorePool (class in active_learning_step.score_pool) ScorePoolParameters (class in active_learning_step.score_pool_parameters) ScorePoolStep (class in active_learning_step.score_pool_step) sections() (in module active_learning_step.lammps_data) select() (in module active_learning_step.committee) (in module active_learning_step.thresholds) SelectFrames (class in active_learning_step.select_frames) SelectFramesParameters (class in active_learning_step.select_frames_parameters) SelectFramesStep (class in active_learning_step.select_frames_step) self (active_learning_step.tk_active_learning.TkActiveLearning attribute) set_epoch() (active_learning_step.samplers.KindBatchSampler method) set_id() (active_learning_step.active_learning.ActiveLearning method) set_threads() (in module active_learning_step.threads) ShareBatchSampler (class in active_learning_step.samplers) size (active_learning_step.committee.Committee property) (active_learning_step.engine.CommitteeMeanCore property)

source_sha256() (in module active_learning_step.train) spearman() (in module active_learning_step.check) split_statistics() (in module active_learning_step.committee) (in module active_learning_step.thresholds) SPREADS (in module active_learning_step.score_pool) SPREADS_FILE (in module active_learning_step.launch) state (active_learning_step.substep.Substep property) stratified_fold_plan() (in module active_learning_step.train) strip_data() (in module active_learning_step.lammps_data) structure_from_atoms() (in module active_learning_step.committee) structure_selection (active_learning_step.tk_substep.TkSubstep property) subflowchart (active_learning_step.active_learning.ActiveLearning attribute) (active_learning_step.check_committee.CheckCommittee attribute) (active_learning_step.score_pool.ScorePool attribute) (active_learning_step.select_frames.SelectFrames attribute) (active_learning_step.train_committee.TrainCommittee attribute) Substep (class in active_learning_step.substep) subtracted_dispersion (active_learning_step.committee.Committee attribute)

T

tk_flowchart (active_learning_step.tk_active_learning.TkActiveLearning attribute) TkActiveLearning (class in active_learning_step.tk_active_learning) TkCheckCommittee (class in active_learning_step.tk_check_committee) TkScorePool (class in active_learning_step.tk_score_pool) TkSelectFrames (class in active_learning_step.tk_select_frames) TkSubstep (class in active_learning_step.tk_substep) TkTrainCommittee (class in active_learning_step.tk_train_committee) total_charge() (in module active_learning_step.pool) train_committee() (in module active_learning_step.train)

TrainCommittee (class in active_learning_step.train_committee) TrainCommitteeParameters (class in active_learning_step.train_committee_parameters) TrainCommitteeStep (class in active_learning_step.train_committee_step) training_data() (active_learning_step.check_committee.CheckCommittee method) triggers (active_learning_step.tk_check_committee.TkCheckCommittee attribute) (active_learning_step.tk_score_pool.TkScorePool attribute) (active_learning_step.tk_select_frames.TkSelectFrames attribute) (active_learning_step.tk_substep.TkSubstep attribute) (active_learning_step.tk_train_committee.TkTrainCommittee attribute)

V

value() (active_learning_step.tk_substep.TkSubstep method) version (active_learning_step.active_learning.ActiveLearning property) (active_learning_step.check_committee.CheckCommittee property) (active_learning_step.score_pool.ScorePool property) (active_learning_step.select_frames.SelectFrames property) (active_learning_step.substep.Substep property) (active_learning_step.train_committee.TrainCommittee property)

visible() (active_learning_step.tk_check_committee.TkCheckCommittee method) (active_learning_step.tk_score_pool.TkScorePool method) (active_learning_step.tk_select_frames.TkSelectFrames method) (active_learning_step.tk_substep.TkSubstep method) (active_learning_step.tk_train_committee.TkTrainCommittee method)

W

w (active_learning_step.tk_active_learning.TkActiveLearning attribute) worst_error() (in module active_learning_step.committee)

write_pool() (in module active_learning_step.score_pool) write_records() (in module active_learning_step.selection)

X

x (active_learning_step.tk_active_learning.TkActiveLearning attribute)

Y

y (active_learning_step.tk_active_learning.TkActiveLearning attribute)