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Update kim_SW_Si.ipynb #202

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14 changes: 7 additions & 7 deletions docs/source/tutorials/kim_SW_Si.ipynb
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" use KLIFF to train potentials. It should not be used to train any potential for real\n",
" simulations.</p></div>\n",
"\n",
"Let's first import the modules that will be used in this example.\n",
"Let's first import the modules that will be used in this example. In python, we write:\n",
"\n"
]
},
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"## Model\n",
"\n",
"We first create a KIM model for the SW potential, and print out all the available\n",
"parameters that can be optimized (we call this ``model parameters``).\n",
"parameters that can be optimized (we call these the ``model parameters``). Continuing in our python script we write\n",
"\n"
]
},
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"source": [
"Here, we tell KLIFF to fit four parameters ``B``, ``gamma``, ``sigma``, and ``A`` of the\n",
"SW model. The information for each fitting parameter should be provided as a list of\n",
"list, where the size of the outer list should be equal to the ``size`` of the parameter\n",
"lists, where the size of the outer list should be equal to the ``size`` of the parameter\n",
"given by ``model.echo_model_params()``. For each inner list, you can provide either one,\n",
"two, or three items.\n",
"\n",
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"## Calculator\n",
"\n",
":class:`~kliff.calculator.Calculator` is the central agent that exchanges information\n",
"and orchestrate the operation of the fitting process. It calls the model to compute the\n",
"and orchestrates the operation of the fitting process. It calls the model to compute the\n",
"energy and forces and provide this information to the `Loss function`_ (discussed below)\n",
"to compute the loss. It also grabs the parameters from the optimizer and update the\n",
"to compute the loss. It also grabs the parameters from the optimizer and updates the\n",
"parameters stored in the model so that the up-to-date parameters are used the next time\n",
"the model is evaluated to compute the energy and forces. The calculator can be created\n",
"by:\n",
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"metadata": {},
"source": [
"The minimization stops after running for 27 steps. After the minimization, we'd better\n",
"save the model, which can be loaded later for the purpose to do a retraining or\n",
"save the model, which can be loaded later for the purpose of retraining or for function\n",
"evaluations. If satisfied with the fitted model, you can also write it as a KIM model\n",
"that can be used with LAMMPS_, GULP_, ASE_, etc. via the kim-api_.\n",
"\n"
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"``kliff_model.pkl`` on the disk, and the third line writes out a KIM potential named\n",
"``SW_StillingerWeber_1985_Si__MO_405512056662_006_kliff_trained``.\n",
"\n",
".. seealso::\n",
"- SeeAlso: \n",
" For information about how to load a saved model, see `doc.modules`.\n",
"\n",
"\n",
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