FLARE: Fast Learning of Atomistic Rare Events
Contents
- Installation
- Tutorials
- Python Code Documentation
- Bayesian Force Fields
- Bayesian Active Learning
- ASE MD Engine
- Descriptors
- Kernels
- Single-element Kernels
many_body()many_body_en()many_body_en_jit()many_body_force_en()many_body_force_en_jit()many_body_grad()many_body_grad_jit()many_body_jit()three_body()three_body_en()three_body_en_jit()three_body_force_en()three_body_force_en_jit()three_body_grad()three_body_grad_jit()three_body_jit()two_body()two_body_en()two_body_en_jit()two_body_force_en()two_body_force_en_jit()two_body_grad()two_body_grad_jit()two_body_jit()two_plus_many_body()two_plus_many_body_en()two_plus_many_body_force_en()two_plus_many_body_grad()two_plus_three_body()two_plus_three_body_grad()two_plus_three_en()two_plus_three_force_en()two_plus_three_plus_many_body()two_plus_three_plus_many_body_en()two_plus_three_plus_many_body_force_en()two_plus_three_plus_many_body_grad()
- Multi-element Kernels (simple)
many_body_mc()many_body_mc_en()many_body_mc_en_jit()many_body_mc_force_en()many_body_mc_force_en_jit()many_body_mc_grad()many_body_mc_grad_jit()many_body_mc_jit()three_body_mc()three_body_mc_en()three_body_mc_en_jit()three_body_mc_force_en()three_body_mc_force_en_jit()three_body_mc_grad()three_body_mc_grad_jit()three_body_mc_jit()three_body_se_jit()three_body_sf_jit()three_body_ss_jit()two_body_mc()two_body_mc_en()two_body_mc_en_jit()two_body_mc_force_en()two_body_mc_force_en_jit()two_body_mc_grad()two_body_mc_grad_jit()two_body_mc_jit()two_body_mc_stress_en_jit()two_body_mc_stress_force_jit()two_body_mc_stress_stress_jit()two_plus_many_body_mc()two_plus_many_body_mc_en()two_plus_many_body_mc_force_en()two_plus_many_body_mc_grad()two_plus_three_body_mc()two_plus_three_body_mc_grad()two_plus_three_mc_en()two_plus_three_mc_force_en()two_plus_three_plus_many_body_mc()two_plus_three_plus_many_body_mc_en()two_plus_three_plus_many_body_mc_force_en()two_plus_three_plus_many_body_mc_grad()
- Multi-element Kernels (Separate Parameters)
many_body_mc()many_body_mc_en()many_body_mc_force_en()many_body_mc_grad()three_body_mc()three_body_mc_en()three_body_mc_force_en()three_body_mc_force_en_jit()three_body_mc_grad()three_body_mc_grad_jit()two_body_mc()two_body_mc_en()two_body_mc_en_jit()two_body_mc_force_en()two_body_mc_force_en_jit()two_body_mc_grad()two_body_mc_grad_jit()two_body_mc_jit()two_plus_three_body_mc()two_plus_three_body_mc_grad()two_plus_three_mc_en()two_plus_three_mc_force_en()two_three_many_body_mc()two_three_many_body_mc_grad()two_three_many_mc_en()two_three_many_mc_force_en()three_body_mc_force_en_sepcut_jit()three_body_mc_grad_sepcut_jit()many_body_mc_en_sepcut_jit()many_body_mc_force_en_sepcut_jit()many_body_mc_grad_sepcut_jit()many_body_mc_sepcut_jit()
- Cutoff Functions
- Helper Functions
- Single-element Kernels
- File Input and Output
- Utility
- C++ Code Documentation
- Structures
Structureneighbor_countcumulative_neighbor_countneighbor_speciesstructure_indicescellcell_transposecell_transpose_inversecell_dotcell_dot_inversepositionswrapped_positionsrelative_positionsdescriptor_calculatorsdescriptorsenergyforcesstressesmean_efsvariance_efsmean_contributionslocal_uncertaintiesStructure()Structure()Structure()wrap_positions()get_single_sweep_cutoff()compute_neighbors()compute_descriptors()cutoffsingle_sweep_cutoffvolumesweepn_neighborsspeciesnoa
- Bayesian force fields
SparseGPSparseGP()SparseGP()initialize_sparse_descriptors()add_all_environments()add_specific_environments()add_random_environments()add_uncertain_environments()compute_cluster_uncertainties()sort_clusters_by_uncertainty()add_training_structure()update_Kuu()update_Kuf()stack_Kuu()stack_Kuf()update_matrices_QR()predict_mean()predict_SOR()predict_DTC()predict_local_uncertainties()compute_likelihood_stable()compute_likelihood_gradient_stable()precompute_KnK()compute_KnK()compute_dKnK()compute_likelihood()compute_likelihood_gradient()set_hyperparameters()write_mapping_coefficients()write_varmap_coefficients()write_sparse_descriptors()write_L_inverse()hyperparameterskernelsKuu_kernelsKuf_kernelsKuuKufKuf_e_noise_KfuKuf_f_noise_KfuKuf_s_noise_KfuKnK_eKnK_fKnK_sn_kernelsKuu_jitterSigmaKuu_inverseR_invL_invalphaR_inv_diagL_diagsparse_descriptorstraining_structuressparse_indicestraining_atom_indicesnoise_vectorylabel_counte_noise_onef_noise_ones_noise_oneinv_e_noise_oneinv_f_noise_oneinv_s_noise_onen_energy_labelsn_force_labelsn_stress_labelsn_sparsen_labelsn_strucsenergy_noiseforce_noisestress_noiselog_marginal_likelihooddata_fitcomplexity_penaltytrace_termconstant_termlikelihood_gradientvarmap_coeffs
- Descriptors
DescriptorDescriptorValuesDescriptorValues()n_descriptorsn_typesn_atomsvolumedescriptorsdescriptor_force_dervsneighbor_coordinatesdescriptor_normsdescriptor_force_dotscutoff_valuescutoff_dervsneighbor_countscumulative_neighbor_countsatom_indicesneighbor_indicesn_clustersn_clusters_by_typecumulative_type_countn_neighbors_by_type
ClusterDescriptorB2
- Kernels
KernelNormalizedDotProductNormalizedDotProduct()NormalizedDotProduct()envs_envs()envs_envs_grad()envs_struc()envs_struc_grad()self_kernel_struc()struc_struc()Kuu_grad()Kuf_grad()set_hyperparameters()compute_map_coeff_pow1()compute_map_coeff_pow2()compute_mapping_coefficients()compute_varmap_coefficients()write_info()sigmasig2power
- Structures
- Frequently Asked Questions
- Applications/Gallery
- How To Contribute
- How to Cite