|
|
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: |
|
|
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) |
