MOLPIPx package

• Load PIPs
  • detect_molecule()
  • get_functions()
  • list_of_strings()
  • parse_molecule()
• Anisotropic PIPs and Models
  • EnergyPIPAniso
    • EnergyPIPAniso.__call__()
  • LayerPIPAniso
    • LayerPIPAniso.__call__()
  • PIPAniso
    • PIPAniso.__call__()
  • get_f_mask()
  • get_mask()
  • lambda_random_init()
• Core PIPs
  • EnergyPIP
    • EnergyPIP.__call__()
  • PIP
    • PIP.__call__()
  • PIPlayer
    • PIPlayer.__call__()
  • PIPlayerGP
    • PIPlayerGP.__call__()
• Generate PIPs
  • create_f_monomials()
  • create_f_polynomials()
  • f_monomial_flag_0()
  • msa_file_generator()
• Deep PIP Kernels
  • PIPLayerKernel
    • PIPLayerKernel.__call__()
    • PIPLayerKernel.__post_init__()
• PIP Neural Networks
  • MLP
    • MLP.__call__()
    • MLP.setup()
  • PIPNN
    • PIPNN.__call__()
    • PIPNN.setup()
• Anisotropic Model Training
  • _train_aniso_adam()
• Linear Model Training
  • training()
  • training_w_gradients()
• Utilities
  • all_distances()
  • flax_params()
  • flax_params_aniso()
  • mae_loss()
  • morse_variables()
  • mse_loss()
  • softplus_inverse()
• Gradient Utilities
  • get_energy_and_forces()
  • get_forces()
  • get_forces_gp()
  • get_pip_grad()
• Training Utilities
  • split_train_and_test_data()
  • split_train_and_test_data_w_forces()