diff --git a/other/experiments/relax_graphene_with_emt.ipynb b/other/experiments/relax_graphene_with_emt.ipynb new file mode 100644 index 00000000..cdbbf68a --- /dev/null +++ b/other/experiments/relax_graphene_with_emt.ipynb @@ -0,0 +1,363 @@ +{ + "cells": [ + { + "metadata": {}, + "cell_type": "markdown", + "source": "# Relax Graphene with EMT" + }, + { + "metadata": {}, + "cell_type": "code", + "source": [ + "import base64\n", + "from ase.io import write\n", + "from ase.build import make_supercell\n", + "from IPython.display import HTML\n", + "import io\n", + "\n", + "\n", + "def visualize_material_base64(material, title: str, rotation: str = '0x', number_of_repetitions: int = 1):\n", + " \"\"\"\n", + " Returns an HTML string with a Base64-encoded image for visualization,\n", + " including the name of the file, positioned horizontally.\n", + " \"\"\"\n", + " # Set the number of unit cell repetition for the structure\n", + " n = number_of_repetitions\n", + " material_repeat = make_supercell(material, [[n, 0, 0], [0, n, 0], [0, 0, 1]])\n", + " text = f\"{material.symbols} - {title}\"\n", + "\n", + " # Write image to a buffer to display in HTML\n", + " buf = io.BytesIO()\n", + " write(buf, material_repeat, format='png', rotation=rotation)\n", + " buf.seek(0)\n", + " img_str = base64.b64encode(buf.read()).decode('utf-8')\n", + " html_str = f'''\n", + "
\n", + "

{text}

\n", + " \"{title}\"\n", + "
\n", + " '''\n", + " return html_str" + ], + "outputs": [], + "execution_count": null + }, + { + "metadata": {}, + "cell_type": "markdown", + "source": "## 1. Get original structure" + }, + { + "metadata": {}, + "cell_type": "code", + "source": [ + "\n", + "MATERIALS_FILES = [\n", + " \"C_Si_32_copy1.json\"\n", + "]\n" + ], + "outputs": [], + "execution_count": null + }, + { + "metadata": {}, + "cell_type": "code", + "source": [ + "import json\n", + "from src.utils import to_pymatgen\n", + "from src.utils import ase_to_poscar, pymatgen_to_ase\n", + "\n", + "materials_in = []\n", + "FOLDER = \"uploads\"\n", + "for file in MATERIALS_FILES:\n", + " with open(f\"{FOLDER}/{file}\", \"r\") as f:\n", + " data = f.read()\n", + " materials_in.append(json.loads(data))\n", + "\n", + "if \"materials_in\" in globals():\n", + " pymatgen_materials = [to_pymatgen(item) for item in materials_in]\n", + "\n", + "\n", + "input_material = pymatgen_materials[0]\n", + "ase_interface = pymatgen_to_ase(input_material)\n", + "\n", + "\n", + "html_input = visualize_material_base64(ase_interface, \"input\", \"0x\")\n", + "html_input_z = visualize_material_base64(ase_interface, \"input_z\", \"-90x\")\n", + "# Display the interfaces before and after relaxation\n", + "html_content = f'
{html_input}{html_input_z}
'\n", + "display(HTML(html_content))\n" + ], + "outputs": [], + "execution_count": null + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## 1. Add small random z displacements.\n", + "Add small random z displacements to allow for relaxation in z-direction, otherwise no force in z-direction can be calculated." + ] + }, + { + "metadata": {}, + "cell_type": "code", + "source": [ + "import plotly.graph_objs as go\n", + "from IPython.display import display\n", + "from plotly.subplots import make_subplots\n", + "\n", + "\n", + "import numpy as np\n", + "\n", + "# Set amplitude for z perturbation in Ångströms\n", + "amplitude = 0.1 # adjust as needed, e.g., 0.01 to 0.1 Å\n", + "\n", + "positions = ase_interface.get_positions()\n", + "perturbed_positions = positions.copy()\n", + "\n", + "# Apply random perturbation only to z\n", + "perturbed_positions[:, 2] += np.random.normal(-amplitude, amplitude, size=positions.shape[0]) + 5\n", + "\n", + "ase_interface.set_positions(perturbed_positions)\n", + "\n", + "ase_original_interface = ase_interface.copy()\n", + "html_original = visualize_material_base64(ase_original_interface, \"Original material with z displacement\", \"-90x\")\n", + "# Display the interfaces before and after relaxation\n", + "html_content = f'
{html_original}
'\n", + "display(HTML(html_content))" + ], + "outputs": [], + "execution_count": null + }, + { + "metadata": {}, + "cell_type": "code", + "source": [ + "from ase.optimize import BFGS, FIRE\n", + "from ase.calculators.emt import EMT\n", + "from ase.constraints import FixCartesian\n", + "\n", + "RELAXATION_PARAMETERS = {\n", + " \"FMAX\": 0.005,\n", + "}\n", + "\n", + "\n", + "# Apply constraint to all atoms to fix x and y\n", + "constraints = [FixCartesian(i, [True, True, False]) for i in range(len(ase_interface))]\n", + "ase_interface.set_constraint(constraints)\n", + "\n", + "\n", + "# Set up the calculator\n", + "calculator = EMT()\n", + "ase_interface.set_calculator(calculator)\n", + "dyn = FIRE(ase_interface)\n", + "\n", + "# Initialize empty lists to store steps and energies\n", + "steps = []\n", + "energies = []\n", + "\n", + "# Create a plotly figure widget\n", + "fig = make_subplots(rows=1, cols=1, specs=[[{\"type\": \"scatter\"}]])\n", + "scatter = go.Scatter(x=[], y=[], mode='lines+markers', name='Energy')\n", + "fig.add_trace(scatter)\n", + "fig.update_layout(title_text='Real-time Optimization Progress', xaxis_title='Step', yaxis_title='Energy (eV)')\n", + "\n", + "# Display figure widget\n", + "f = go.FigureWidget(fig)\n", + "display(f)\n", + "\n", + "\n", + "# Define a callback function to update the plot at each step\n", + "def plotly_callback():\n", + " step = dyn.nsteps\n", + " energy = ase_interface.get_total_energy()\n", + "\n", + " # Add the new step and energy to the lists\n", + " steps.append(step)\n", + " energies.append(energy)\n", + "\n", + " print(f\"Step: {step}, Energy: {energy:.4f} eV\")\n", + "\n", + " # Update the figure with the new data\n", + " with f.batch_update():\n", + " f.data[0].x = steps\n", + " f.data[0].y = energies\n", + "\n", + "\n", + "# Run the relaxation\n", + "dyn.attach(plotly_callback, interval=1)\n", + "dyn.run(fmax=RELAXATION_PARAMETERS[\"FMAX\"], steps =50)\n", + "\n", + "# Extract results\n", + "# ase_original_interface = pymatgen_to_ase(interface)\n", + "# ase_original_interface.set_calculator(calculator)\n", + "ase_final_interface = ase_interface\n", + "\n", + "# original_energy = ase_original_interface.get_total_energy()\n", + "relaxed_energy = ase_interface.get_total_energy()\n", + "\n", + "# Print out the final relaxed structure and energy\n", + "# print('Original structure:\\n', ase_to_poscar(ase_original_interface))\n", + "# print('\\nRelaxed structure:\\n', ase_to_poscar(ase_final_interface))\n", + "# print(f\"The final energy is {float(relaxed_energy):.3f} eV.\")" + ], + "outputs": [], + "execution_count": null + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": "### 3. View structure before and after relaxation" + }, + { + "metadata": {}, + "cell_type": "code", + "source": [ + "\n", + "html_original = visualize_material_base64(ase_original_interface, \"original\", \"0x\")\n", + "html_original_z = visualize_material_base64(ase_original_interface, \"original\", \"-90x\")\n", + "html_relaxed = visualize_material_base64(ase_final_interface, \"relaxed\", \"0x\")\n", + "html_relaxed_z = visualize_material_base64(ase_final_interface, \"relaxed\", \"-90x\")\n", + "\n", + "# Display the interfaces before and after relaxation\n", + "html_content = f'
{html_original}{html_relaxed}
'\n", + "display(HTML(html_content))" + ], + "outputs": [], + "execution_count": null + }, + { + "metadata": {}, + "cell_type": "code", + "source": [ + "# Display the interfaces before and after relaxation\n", + "html_content = f'
{html_original_z}{html_relaxed_z}
'\n", + "display(HTML(html_content))" + ], + "outputs": [], + "execution_count": null + }, + { + "metadata": {}, + "cell_type": "code", + "source": [ + "import numpy as np\n", + "\n", + "# Get atomic positions from both interfaces\n", + "original_positions = ase_original_interface.get_positions()\n", + "final_positions = ase_final_interface.get_positions()\n", + "\n", + "# Extract z-coordinates\n", + "original_z = original_positions[:, 2]\n", + "final_z = final_positions[:, 2]\n", + "\n", + "# Compute delta_z for each atom\n", + "delta_z = final_z - original_z # shape: (N,)\n", + "print(delta_z)" + ], + "outputs": [], + "execution_count": null + }, + { + "metadata": {}, + "cell_type": "code", + "source": [ + "import numpy as np\n", + "import plotly.graph_objs as go\n", + "from scipy.stats import binned_statistic_2d\n", + "\n", + "# Step 1: Get original and final positions\n", + "original_pos = ase_original_interface.get_positions()\n", + "final_pos = ase_final_interface.get_positions()\n", + "\n", + "# Step 2: Calculate Δz\n", + "delta_z = final_pos[:, 2] - original_pos[:, 2]\n", + "delta_z_abs = np.abs(delta_z)\n", + "\n", + "# Step 3: Define 2D grid binning over x and y\n", + "x = original_pos[:, 0]\n", + "y = original_pos[:, 1]\n", + "z = delta_z_abs\n", + "\n", + "# Adjust number of bins to suit resolution\n", + "n_bins_x = 150\n", + "n_bins_y = 150\n", + "\n", + "# Step 4: Bin Δz over 2D x/y using mean (you can also use 'max', 'sum', etc.)\n", + "stat, x_edges, y_edges, _ = binned_statistic_2d(\n", + " x, y, z,\n", + " statistic='mean',\n", + " bins=[n_bins_x, n_bins_y]\n", + ")\n", + "\n", + "# Step 5: Create heatmap\n", + "heatmap = go.Heatmap(\n", + " z=stat.T, # Transpose to align x and y correctly\n", + " x=(x_edges[:-1] + x_edges[1:]) / 2,\n", + " y=(y_edges[:-1] + y_edges[1:]) / 2,\n", + " colorscale='Thermal',\n", + " colorbar=dict(title='Δz (Å)'),\n", + ")\n", + "\n", + "layout = go.Layout(\n", + " title='Δz Displacement Heatmap over x–y',\n", + " xaxis=dict(title='X (Å)'),\n", + " yaxis=dict(title='Y (Å)'),\n", + " height=800,\n", + " width=800,\n", + ")\n", + "\n", + "fig = go.Figure(data=[heatmap], layout=layout)\n", + "fig.show()\n" + ], + "outputs": [], + "execution_count": null + }, + { + "metadata": {}, + "cell_type": "code", + "source": [ + "from mat3ra.made.material import Material\n", + "from mat3ra.made.tools.convert import from_ase\n", + "mat3ra_material = Material.create(from_ase(ase_final_interface))\n", + "# visualize_materials([mat3ra_material], viewer=\"wave\")\n", + "\n", + "from utils.jupyterlite import set_materials\n", + "n_atoms = len(mat3ra_material.basis.elements.values)\n", + "mat3ra_material.name = f\"C{n_atoms}, Relaxed with EMT\"\n", + "set_materials(mat3ra_material)" + ], + "outputs": [], + "execution_count": null + } + ], + "metadata": { + "kernelspec": { + "display_name": ".venv", + "language": "python", + "name": "python3" + }, + "language_info": { + 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diff --git a/utils/jupyterlite.py b/utils/jupyterlite.py index 6abd9ee2..3d26fc52 100644 --- a/utils/jupyterlite.py +++ b/utils/jupyterlite.py @@ -18,17 +18,25 @@ def set_data_pyodide(key: str, value: Any): key (str): The name under which data will be sent. value (Any): The value to send to the host environment. """ - serialized_data = json.dumps({key: value}) - js_code = f""" - (function() {{ - if (window.sendDataToHost) {{ - window.sendDataToHost({serialized_data}); - console.log('Data sent to host:', {serialized_data}); - }} else {{ + # Create the data object and serialize it properly + data_obj = {key: value} + + # Use a more controlled approach to avoid f-string issues with complex JSON + js_code = ( + """ + (function() { + if (window.sendDataToHost) { + var data = """ + + json.dumps(data_obj) + + """; + window.sendDataToHost(data); + console.log('Data sent to host:', data); + } else { console.error('sendDataToHost function is not defined on the window object.'); - }} - }})(); + } + })(); """ + ) display(Javascript(js_code)) log(f"Data for {key} sent to host.") set_data_python(key, value) @@ -151,6 +159,40 @@ def get_materials(globals_dict: Optional[Dict] = None) -> List[Any]: return get_data_python("materials_in", globals_dict) +def _fix_nested_json_strings(data): + """ + Recursively fix nested JSON strings that would cause double escaping. + + This handles cases where configuration objects store materials as JSON strings, + which then get escaped again during serialization. + + Args: + data: The data structure to fix (dict, list, or primitive) + + Returns: + Fixed data structure with JSON strings converted back to objects + """ + if isinstance(data, dict): + fixed_data = {} + for key, value in data.items(): + # Check if this looks like a JSON string that should be parsed + if isinstance(value, str) and key == "crystal" and value.startswith("{"): + try: + # Try to parse as JSON - if successful, keep as object to avoid escaping + parsed_value = json.loads(value) + fixed_data[key] = _fix_nested_json_strings(parsed_value) + except (json.JSONDecodeError, ValueError): + # If parsing fails, keep as string + fixed_data[key] = value + else: + fixed_data[key] = _fix_nested_json_strings(value) + return fixed_data + elif isinstance(data, list): + return [_fix_nested_json_strings(item) for item in data] + else: + return data + + def set_materials(materials: List[Any]): """ Serialize and send a list of Material objects to the environment. @@ -161,7 +203,13 @@ def set_materials(materials: List[Any]): from mat3ra.utils.array import convert_to_array_if_not materials = convert_to_array_if_not(materials) - materials_data = [json.loads(material.to_json()) for material in materials] + # Use to_json() which properly handles enums and complex objects, then parse to dict + materials_data = [] + for material in materials: + material_dict = json.loads(material.to_json()) + # Fix nested JSON strings to prevent double escaping + fixed_material_dict = _fix_nested_json_strings(material_dict) + materials_data.append(fixed_material_dict) set_data("materials", materials_data)