from mpds_client import MPDSDataRetrieval, MPDSExport
from kmeans import Point, kmeans, k_from_n
from element_groups import get_element_group
client = MPDSDataRetrieval()
dfrm = client.get_dataframe(
{
"classes": "binary",
"props": "band gap"
},
fields={
'P': [
'sample.material.chemical_formula',
'sample.material.chemical_elements',
'sample.material.condition[0].scalar[0].value',
'sample.measurement[0].property.units',
'sample.measurement[0].property.scalar'
]
},
columns=['Formula', 'Elements', 'SG', 'Units', 'Bandgap'])
dfrm = dfrm[dfrm['Units'] == 'eV']
dfrm = dfrm[(dfrm['Bandgap'] > 0) & (dfrm['Bandgap'] < 20)]
avgbgfrm = dfrm.groupby('Formula')['Bandgap'].mean().to_frame().reset_index(
).rename(columns={'Bandgap': 'AvgBandgap'})
dfrm = dfrm.merge(avgbgfrm, how='outer', on='Formula')
dfrm.drop_duplicates('Formula', inplace=True)
if error:
raise RuntimeError(error)
tpl_query = {
'formulae': get_formula(ase_obj),
'lattices': sgn_to_crsystem(ase_obj.info['spacegroup'].no)
}
answer = make_request('http://127.0.0.1:5000/predict',
{'structure': structure})
if 'error' in answer:
raise RuntimeError(answer['error'])
for prop_id, pdata in prop_models.items():
tpl_query.update({'props': pdata['name']})
try:
resp = client.get_dataframe(tpl_query)
except APIError as e:
prop_models[prop_id]['factual'] = None
if e.code == 1:
continue
else:
raise
resp['Value'] = resp['Value'].astype(
'float64') # to treat values out of bounds given as str
resp = resp[resp['Units'] == pdata['units']]
prop_models[prop_id]['factual'] = np.median(resp['Value'])
for prop_id, pdata in answer['prediction'].items():
print("{0:40} = {1:6}, factual {2:8} (MAE = {3:4}), {4}".format(
prop_models[prop_id]['name'], 'conductor'
return volume / abs(np.linalg.det(ase_obj.cell))
def get_Wiener(ase_obj):
"""
Example crystal structure descriptor:
https://en.wikipedia.org/wiki/Wiener_index
defined per a unit cell
"""
return np.sum(ase_obj.get_all_distances()) * 0.5
client = MPDSDataRetrieval()
dfrm = client.get_dataframe({
"classes": "transitional, oxide",
"props": "isothermal bulk modulus"
})
dfrm = dfrm[np.isfinite(dfrm['Phase'])]
dfrm = dfrm[dfrm['Units'] == 'GPa']
dfrm = dfrm[dfrm['Value'] > 0]
phases = set(dfrm['Phase'].tolist())
answer = client.get_data({"props": "atomic structure"},
phases=phases,
fields={
'S': [
'phase_id', 'entry', 'chemical_formula',
'cell_abc', 'sg_n', 'basis_noneq', 'els_noneq'
]
})