In [14]:

import ase
from ase import io
import numpy as np
import chemiscope
import pandas as pd

In [15]:

df_1 = pd.read_csv("property_2063.txt",sep='\t')
df_1.head()

Out[15]:

.dataframe tbody tr th:only-of-type { vertical-align: middle; } .dataframe tbody tr th { vertical-align: top; } .dataframe thead th { text-align: right; }

	refcode	metal	total_charge	spin_multiplicity	elem_nr	d_elec	CN	geometry	rel_m
0	KIPLIH	Cr	0	1	24	5	5	Square pyramidal	0.836
1	AYIZIS	Cr	0	1	24	5	6	Octahedral	0.848
2	MISLAB	Cr	0	1	24	5	6	Octahedral	0.859
3	KOQBAT	Cr	0	1	24	5	6	Octahedral	0.860
4	VOWRAA	Cr	-1	1	24	5	6	Octahedral	0.856

In [16]:

mols_1 = []
for structure in df_1["refcode"]:
    mols_1.append(ase.io.read(f"Ground_state_spin_dataset/{structure}.xyz"))

properties_1 = {}
for key in df_1.keys():
    #print(key)
    units = None
    if key == "refcode" or key == "name":
        continue

    if "total_charge" in key:
        units = ""

    if "spin_multiplicity" in key:
        units = ""

    if "elem_nr" in key:
        units = ""

    if key == "m_ox":
        units = ""

    if key == "d_elec":
        units = "electrons"
        
    if key == "CN":
        units == ""
    
    if key == "rel_m":
        units == ""
        
    if units is not None:
        keydict = {
            "target": "structure",
            "values": df_1[f"{key}"].to_list(),
            "units": f"{units}",
        }
    else:
        continue
    properties_1[f"{key}"] = keydict

chemiscope.write_input(
    path=f"Ground_state_spin_dataset_chemiscope.json.gz",
    frames=mols_1,
    properties=properties_1,
)

/home/ruben/anaconda3/lib/python3.8/site-packages/chemiscope/structures.py:278: UserWarning: the following structure properties properties are only defined for a subset of frames: ['-1', '-2', '-3', '-4', '-5', '0', '1', '2', '3', '4', '5', '6']; they will be ignored
  warnings.warn(

In [17]:

widget = chemiscope.show(mols_1, properties_1)

In [18]:

widget

Out[18]:

ChemiscopeWidget(value=None, data='{"meta": {"name": " "}, "structures": [{"size": 59, "names": ["Cr", "O", "O…

In [19]:

df_2 = pd.read_csv("property_1838.txt",sep='\t')
df_2.head()

Out[19]:

.dataframe tbody tr th:only-of-type { vertical-align: middle; } .dataframe tbody tr th { vertical-align: top; } .dataframe thead th { text-align: right; }

	refcode	metal	spin_multiplicity	elem_nr	m_ox	d_elec	hapticity
0	DIDSEQ	Sc	1	21	3	0	False
1	EZUYUW	Sc	1	21	3	0	False
2	NURLAQ	Sc	1	21	3	0	False
3	ZIGKOS	Sc	1	21	3	0	False
4	ACOJAD	Ti	3	22	2	2	False

In [20]:

mols_2 = []
for structure in df_2["refcode"]:
    mols_2.append(ase.io.read(f"Supplementary_dataset/{structure}.xyz"))

properties_2 = {}
for key in df_2.keys():
    #print(key)
    units = None
    if key == "refcode" or key == "name":
        continue

    if "total_charge" in key:
        units = ""

    if "spin_multiplicity" in key:
        units = ""

    if "elem_nr" in key:
        units = ""

    if key == "m_ox":
        units = ""

    if key == "d_elec":
        units = "electrons"
        
    if key == "CN":
        units == ""
    
    if key == "rel_m":
        units == ""
        
    if key == "hapticity":
        units == ""
        
    if key == "hapttype":
        units == ""
        
    if units is not None:
        keydict = {
            "target": "structure",
            "values": df_2[f"{key}"].to_list(),
            "units": f"{units}",
        }
    else:
        continue
    properties_2[f"{key}"] = keydict

chemiscope.write_input(
    path=f"Supplementary_dataset_chemiscope.json.gz",
    frames=mols_2,
    properties=properties_2,
)

/home/ruben/anaconda3/lib/python3.8/site-packages/chemiscope/structures.py:278: UserWarning: the following structure properties properties are only defined for a subset of frames: ['-1', '-2', '-3', '-4', '0', '1', '2', '3', '4', '5', '6']; they will be ignored
  warnings.warn(

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