from mp_api.client import MPRester import pymatgen.core as mp import gradio as gr from typing import Literal import os mpr = MPRester(os.getenv("MP_API_KEY")) available_fields = ['nsites', 'elements', 'nelements', 'composition', 'composition_reduced', 'formula_pretty', 'formula_anonymous', 'chemsys', 'volume', 'density', 'density_atomic', 'symmetry', 'property_name', 'material_id', 'structure', 'task_ids', 'uncorrected_energy_per_atom', 'energy_per_atom', 'formation_energy_per_atom', 'energy_above_hull', 'is_stable', 'equilibrium_reaction_energy_per_atom', 'decomposes_to', 'xas', 'grain_boundaries', 'band_gap', 'cbm', 'vbm', 'efermi', 'is_gap_direct', 'is_metal', 'bandstructure', 'dos', 'dos_energy_up', 'dos_energy_down', 'is_magnetic', 'ordering', 'total_magnetization', 'total_magnetization_normalized_vol', 'total_magnetization_normalized_formula_units', 'num_magnetic_sites', 'num_unique_magnetic_sites', 'types_of_magnetic_species', 'bulk_modulus', 'shear_modulus', 'universal_anisotropy', 'homogeneous_poisson', 'e_total', 'e_ionic', 'e_electronic', 'n', 'e_ij_max', 'weighted_surface_energy_EV_PER_ANG2', 'weighted_surface_energy', 'weighted_work_function', 'surface_anisotropy', 'shape_factor', 'has_reconstructed'] def material_property_search(formula:str=None, elements: list[str]=None, num_sites_min:int=None, num_sites_max:int=None, spacegroup_number:int=None, fields: list[available_fields] = available_fields): props = ['material_id','formula_pretty'] print(fields) search_params = {} if elements!="None": elements = elements.replace(',',' ').split(" ") search_params["elements"] = elements if formula!="None": search_params["formula"] = formula if spacegroup_number!=0: search_params["spacegroup_number"] = spacegroup_number if type(fields) == str: #list comprehension from string if fields[0] == '[' and fields[-1] == ']': fields = fields.strip('[]').replace(" ","").split("','") else: fields = [fields] props = list(dict.fromkeys(props+fields)) search_params["num_sites"] = (num_sites_min, num_sites_max) search_params["fields"] = props print(search_params) try: search=mpr.summary.search(**search_params) except: return "search failed" results = [] for i in search: a = i.__dict__ b = {} for j in props: b[j] = a[j] results.append(b) return results def structure_from_id(material_id): struc = mpr.get_structure_by_material_id(material_id) return print(struc) demo = gr.Interface( fn=material_property_search, inputs=[ gr.Textbox(label="Formula", value="None"), gr.Textbox(label="Elements", value="None"), gr.Number(label="Min Sites", value=0), gr.Number(label="Max Sites", value=100), gr.Number(label="Spacegroup Number", value=0), gr.CheckboxGroup(choices=list(available_fields), value=['material_id','formula_pretty','band_gap']) ], outputs=gr.JSON(), title="Materials Project Search", description="Search for materials by given parameters" ) if __name__ == "__main__": demo.launch(mcp_server=True, share=True)