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Table of contents
1. General
2. Tutorials: Getting Started
3. Tutorials: ReaxFF & DFTB
4. Tutorials: Machine Learning Potentials
5. Tutorials: Advanced ParAMS
6. Input file: params.in
7. ParAMS Main Script
8. Python Classes and Functions
9. User Interventions
10. Required Citations
11. Frequently Asked Questions
ParAMS
Documentation
/
ParAMS
/
Index
Index
_
|
A
|
B
|
C
|
D
|
E
|
F
|
G
|
I
|
J
|
K
|
L
|
M
|
N
|
O
|
P
|
R
|
S
|
T
|
U
|
V
|
W
|
X
|
Y
_
__add__() (BaseCollection method)
(DataSet method)
__and__() (DataSet method)
__call__() (BaseParameters method)
(DataSet method)
(Loss method)
(TaperedDoubleExponential method)
__contains__() (BaseCollection method)
(DataSet method)
__delitem__() (BaseCollection method)
(DataSet method)
__eq__() (BaseCollection method)
(BaseParameters method)
(DataSet method)
(Engine method)
(JCEntry method)
__getitem__() (BaseCollection method)
(BaseParameters method)
(DataSet method)
__init__() (ASEParameters method)
(BaseCollection method)
(BaseParameters method)
(DataSet method)
(DataSetEvaluator method)
(DFTBSplineRepulsivePotentialParameters method)
(Engine method)
(GFN1xTBParameters method)
(JCEntry method)
(JobCollection method)
(LennardJonesParameters method)
(Loss method)
(NoParameters method)
(Optimization method)
(ParAMSJob method)
(ParAMSResults method)
(ReaxFFParameters method)
(ReaxFFParameters.Parameter method)
(ResultsImporter method)
(SubsetScan method)
(TaperedDoubleExponential method)
(WeightsScheme method)
(WeightsSchemeBoltzmann method)
(WeightsSchemeClip method)
(WeightsSchemeGaussian method)
(WeightsSchemeUniform method)
__iter__() (BaseCollection method)
(BaseParameters method)
(DataSet method)
__len__() (BaseCollection method)
(BaseParameters method)
(DataSet method)
__ne__() (BaseCollection method)
(DataSet method)
__repr__() (BaseCollection method)
(DataSet method)
(Loss method)
__setitem__() (BaseCollection method)
__str__() (BaseCollection method)
(DataSet method)
(DataSetEvaluator method)
(Engine method)
(JCEntry method)
(Optimization method)
(ReaxFFParameters method)
(WeightsScheme method)
(WeightsSchemeBoltzmann method)
(WeightsSchemeClip method)
(WeightsSchemeGaussian method)
(WeightsSchemeUniform method)
__sub__() (DataSet method)
_check_entry() (BaseCollection method)
_create_initial_parameters() (ASEParameters method)
_get_spline_string_list() (DFTBSplineRepulsivePotentialParameters method)
_relog_bests() (Optimization method)
A
active (BaseParameters attribute)
add_blocks() (ReaxFFParameters method)
add_engine_from_amsjob() (ResultsImporter method)
add_entry() (BaseCollection method)
(DataSet method)
add_entry_nonstrict() (BaseCollection method)
add_exit_condition() (ParAMSJob method)
add_neb_singlepoints() (ResultsImporter method)
add_optimizer() (ParAMSJob method)
add_pesexploration_singlepoints() (ResultsImporter method)
add_pesscan_singlepoints() (ResultsImporter method)
add_reaction_energy() (ResultsImporter method)
add_singlejob() (ResultsImporter method)
add_stopper() (ParAMSJob method)
add_trajectory_singlepoints() (ResultsImporter method)
ams_to_engine() (in module scm.params.common.converters)
ams_to_settings() (in module scm.params.common.converters)
apply_default_constraints() (ReaxFFParameters method)
apply_weights_scheme() (DataSet method)
ase_to_params() (in module scm.params.common.converters)
ASEParameters (class in scm.params.parameterinterfaces.ase)
atoms_reversible() (ReaxFFParameters.Parameter property)
B
BaseCollection (class in scm.params.core.basecollection)
BaseParameters (class in scm.params.parameterinterfaces.base)
block_from_db() (ReaxFFParameters class method)
C
calculate_reference() (DataSet method)
(DataSetEvaluator method)
check_consistency() (DataSet method)
copy() (DataSet method)
(Engine method)
(JCEntry method)
copy_block() (ReaxFFParameters method)
D
DataSet (class in scm.params.core.dataset)
DataSetEntry (class in scm.params.core.dataset)
DataSetEvaluator (class in scm.params.common.dataset_evaluator)
delete() (Optimization method)
DFTBSplineRepulsivePotentialParameters (class in scm.params.parameterinterfaces.dftbsplinerep)
duplicate_entry() (BaseCollection method)
(JobCollection method)
E
Engine (class in scm.params.core.engines)
EngineCollection (class in scm.params.core.engines)
evaluate() (DataSet method)
expose() (ReaxFFParameters.Parameter property)
extract() (in module scm.params.extractors.angle)
(in module scm.params.extractors.average_distance)
(in module scm.params.extractors.bandgap)
(in module scm.params.extractors.bandstructure)
(in module scm.params.extractors.bulkmodulus)
(in module scm.params.extractors.cell_angles)
(in module scm.params.extractors.cell_lengths)
(in module scm.params.extractors.cell_volume)
(in module scm.params.extractors.charges)
(in module scm.params.extractors.dihedral)
(in module scm.params.extractors.dipole_moment)
(in module scm.params.extractors.distance)
(in module scm.params.extractors.distance_vector)
(in module scm.params.extractors.energy)
(in module scm.params.extractors.forces)
(in module scm.params.extractors.hessian)
(in module scm.params.extractors.pes)
(in module scm.params.extractors.pes_compared)
(in module scm.params.extractors.pesscan_angle)
(in module scm.params.extractors.pesscan_dihedral)
(in module scm.params.extractors.pesscan_distance)
(in module scm.params.extractors.rmsd)
(in module scm.params.extractors.shearmodulus)
(in module scm.params.extractors.stresstensor)
(in module scm.params.extractors.stresstensor_1d)
(in module scm.params.extractors.stresstensor_2d)
(in module scm.params.extractors.stresstensor_3d)
(in module scm.params.extractors.stresstensor_diagonal_2d)
(in module scm.params.extractors.stresstensor_diagonal_3d)
(in module scm.params.extractors.stresstensor_offdiagonal_2d)
(in module scm.params.extractors.stresstensor_offdiagonal_3d)
(in module scm.params.extractors.vibfreq)
(in module scm.params.extractors.youngmodulus)
F
from_amsjob() (JCEntry class method)
from_atomic_expressions() (DataSet method)
from_data_set_entries() (DataSet method)
from_expressions() (DataSet method)
from_extractors() (DataSet method)
from_inputfile() (ParAMSJob class method)
from_jobids() (DataSet method)
(JobCollection method)
from_metadata() (DataSet method)
from_params_results() (ResultsImporter class method)
from_parent() (ReaxFFParameters.Parameter class method)
from_reference_values() (DataSet method)
from_weights() (DataSet method)
from_yaml() (ParAMSJob class method)
(ResultsImporter class method)
G
generate_paramsdb() (ReaxFFParameters class method)
geo_to_params() (in module scm.params.common.reaxff_converter)
get() (DataSet method)
(ReaxFFParameters method)
get_all_pes_prediction_names() (ParAMSResults method)
get_checkpoints() (ParAMSResults method)
get_constraints() (ReaxFFParameters method)
get_data_set() (ParAMSResults method)
get_data_set_evaluator() (ParAMSResults method)
get_default_constraints() (ReaxFFParameters method)
get_deployed_model_path() (ParAMSResults method)
get_deployed_model_paths() (ParAMSResults method)
get_engine() (ASEParameters method)
(BaseParameters method)
(DFTBSplineRepulsivePotentialParameters method)
(GFN1xTBParameters method)
(LennardJonesParameters method)
(NoParameters method)
(ReaxFFParameters method)
get_engine_collection() (ParAMSResults method)
get_engine_collection_path() (ParAMSResults method)
get_errormsg() (ParAMSJob method)
get_evaluation_number() (ParAMSResults method)
get_extractors_for_amsjob() (in module scm.params.common.public_helpers)
get_ffield() (ParAMSResults method)
get_initial_parameter_interface() (ParAMSResults method)
get_input() (ParAMSJob method)
get_inputfile() (ParAMSResults method)
get_job_collection() (ParAMSResults method)
get_job_collection_path() (ParAMSResults method)
get_loss() (ParAMSResults method)
get_num_bootstraps() (ParAMSResults method)
get_num_optimizers() (ParAMSResults method)
get_num_samples() (ParAMSResults method)
get_ordered_parameters() (ParAMSResults method)
get_parameter_interface() (ParAMSResults method)
get_parameter_interface_path() (ParAMSResults method)
get_parameter_rankings() (ParAMSResults method)
get_pes_prediction() (ParAMSResults method)
get_predictions() (DataSet method)
get_production_engine_settings() (ParAMSResults method)
get_raveled_reference_values() (DataSet method)
get_reference_jobs_dir() (ParAMSResults method)
get_restart_model_path() (ParAMSResults method)
get_restart_model_paths() (ParAMSResults method)
get_running_active_parameters() (ParAMSResults method)
get_running_loss() (ParAMSResults method)
get_sensitivities() (ParAMSResults method)
get_sensitivity() (ParAMSResults method)
get_suggested_weights() (ParAMSResults method)
get_training_set() (ParAMSResults method)
get_training_set_path() (ParAMSResults method)
get_training_set_ref() (ParAMSResults method)
get_training_set_ref_path() (ParAMSResults method)
get_unique_metadata_values() (DataSet method)
get_validation_set() (ParAMSResults method)
get_validation_set_path() (ParAMSResults method)
get_weights() (WeightsScheme method)
(WeightsSchemeBoltzmann method)
(WeightsSchemeClip method)
(WeightsSchemeGaussian method)
(WeightsSchemeUniform method)
get_xtb_files() (ParAMSResults method)
GFN1xTBParameters (class in scm.params.parameterinterfaces.xtb)
group_by() (DataSetEvaluator method)
group_by_metadata() (DataSet method)
I
index() (BaseParameters method)
(DataSet method)
initial_eval() (Optimization method)
is_active (BaseParameters attribute)
is_pipeable() (JCEntry method)
items() (BaseCollection method)
J
JCEntry (class in scm.params.core.jobcollection)
JobCollection (class in scm.params.core.jobcollection)
jobids() (DataSet property)
K
keys() (BaseCollection method)
(DataSet method)
L
LennardJonesParameters (class in scm.params.parameterinterfaces.lennardjones)
load() (BaseCollection method)
(DataSet method)
(EngineCollection method)
(JobCollection method)
load_external() (ParAMSJob class method)
load_settings() (ParAMSJob method)
load_yaml() (JobCollection method)
Logger (class in scm.params.core.logger)
Loss (class in scm.params.core.lossfunctions)
M
MAE (class in scm.params.core.lossfunctions)
makesteps_exp() (SubsetScan method)
maxjobs() (DataSet method)
module
scm.params.common.reaxff_converter
N
name_to_index() (ReaxFFParameters class method)
names (BaseParameters attribute)
names_in_block() (ReaxFFParameters method)
NoParameters (class in scm.params.parameterinterfaces.noparameters)
normalize() (WeightsScheme method)
normalize_weights() (in module scm.params.experimental.norm_weights)
O
Optimization (class in scm.params.core.parameteroptimization)
optimize() (Optimization method)
P
ParallelLevels (class in scm.params.common.parallellevels)
Parameter (class in scm.params.parameterinterfaces.base)
params_from_db() (ReaxFFParameters class method)
params_to_ase() (in module scm.params.common.converters)
ParAMSJob (class in scm.params.plams.paramsjob)
ParAMSResults (class in scm.params.plams.paramsjob)
pickle_dump() (DFTBSplineRepulsivePotentialParameters method)
pickle_load() (DFTBSplineRepulsivePotentialParameters class method)
plot_contributions() (in module scm.params.common.plotting)
plot_history() (in module scm.params.common.plotting)
plot_predictions() (in module scm.params.common.plotting)
plot_residuals() (in module scm.params.common.plotting)
plot_simple_correlation() (ParAMSResults method)
plotscan() (SubsetScan method)
prerun() (ParAMSJob method)
print_contributions() (DataSet method)
print_residuals() (DataSet method)
R
random() (DataSet method)
range (BaseParameters attribute)
read() (Optimization class method)
read_paramsfile() (ReaxFFParameters method)
ReaxFFParameters (class in scm.params.parameterinterfaces.reaxff)
ReaxFFParameters.Parameter (class in scm.params.parameterinterfaces.reaxff)
remove() (DataSet method)
remove_entry() (BaseCollection method)
rename_entry() (BaseCollection method)
ResultsImporter (class in scm.params.core.results_importer)
RMSE (class in scm.params.core.lossfunctions)
run() (DataSetEvaluator method)
(JobCollection method)
run_reference() (JobCollection method)
S
SAE (class in scm.params.core.lossfunctions)
scan() (SubsetScan method)
scm.params.common.reaxff_converter
module
set() (DataSet method)
set_extra_engine() (JobCollection method)
set_generator() (ParAMSJob method)
set_lossvalues_kernel() (ParAMSJob method)
set_optimizer_selector() (ParAMSJob method)
set_parameters_kernel() (ParAMSJob method)
split() (DataSet method)
split_by_jobids() (DataSet method)
SSE (class in scm.params.core.lossfunctions)
store() (BaseCollection method)
(DataSet method)
(EngineCollection method)
(JobCollection method)
(ResultsImporter method)
store_ase() (ResultsImporter method)
SubsetScan (class in scm.params.experimental.subsetscan)
summary() (Optimization method)
T
TaperedDoubleExponential (class in scm.params.parameterinterfaces.dftbsplinerep)
to_amsjobs() (JobCollection method)
trainset_to_params() (in module scm.params.common.reaxff_converter)
trim() (ReaxFFParameters method)
U
update() (BaseCollection method)
V
validate_input() (ParAMSJob class method)
values() (BaseCollection method)
W
WeightsScheme (class in scm.params.common.weights_schemes)
WeightsSchemeBoltzmann (class in scm.params.common.weights_schemes)
WeightsSchemeClip (class in scm.params.common.weights_schemes)
WeightsSchemeGaussian (class in scm.params.common.weights_schemes)
WeightsSchemeUniform (class in scm.params.common.weights_schemes)
write() (ASEParameters method)
(BaseParameters method)
(DFTBSplineRepulsivePotentialParameters method)
(GFN1xTBParameters method)
(LennardJonesParameters method)
(NoParameters method)
(ReaxFFParameters method)
writexyz() (JobCollection method)
X
x (BaseParameters attribute)
Y
yaml_load() (BaseParameters class method)
(ReaxFFParameters class method)
yaml_store() (BaseParameters method)
(DFTBSplineRepulsivePotentialParameters method)