Heterojunction-Metal-Organic-Framework-Photocataysts-main.zip
Heterojunction-Metal-Organic-Framework-Photocataysts-main
.DS_Store
14.3 kB
.gitattributes
66 Bytes
.gitignore
316 Bytes
MOF_Method
.DS_Store
10.2 kB
Adsoption
.DS_Store
6.1 kB
metalscanner
.DS_Store
6.1 kB
CH4.txt
2.2 kB
CHOOH.txt
885 Bytes
CO.txt
6.2 kB
LICENSE
1.1 kB
OMS.ipynb
7.4 kB
README.md
2.8 kB
analysis_folder_example
.DS_Store
6.1 kB
oms_results
.DS_Store
6.1 kB
properties.pickle
232.0 kB
summary
stats.out
221 Bytes
examples
.DS_Store
8.2 kB
mofs_df.csv
190 Bytes
omsdetector
__init__.py
53 Bytes
__pycache__
__init__.cpython-311.pyc
265 Bytes
atomic_parameters.cpython-311.pyc
7.7 kB
mof.cpython-311.pyc
44.3 kB
mof_collection.cpython-311.pyc
57.7 kB
atomic_parameters.py
7.1 kB
mof.py
28.5 kB
mof_collection.py
36.3 kB
requirements.txt
67 Bytes
setup.py
499 Bytes
CIF_Search
.DS_Store
6.1 kB
CH4_cifs_search.py
1.1 kB
CHOOH_cif_search.py
1.1 kB
CO_cif_search
1.1 kB
finalpass
.DS_Store
6.1 kB
CH4_match.csv
48.4 kB
CHOOH_match.csv
21.9 kB
CO_match.csv
126.1 kB
finalpass.py
947 Bytes
Thermostability
.DS_Store
6.1 kB
mof_therm_stable.numbers
248.8 kB
mofsimplify_auto.py
1.8 kB
stability_cleaner.py
860 Bytes
thermostable_cifs
.DS_Store
10.2 kB
CH4_Stable
qmof-00eae24.cif
18.4 kB
qmof-02f3753.cif
20.6 kB
qmof-0475987.cif
16.5 kB
qmof-075218d.cif
6.6 kB
qmof-0918da7.cif
8.2 kB
qmof-09f0270.cif
6.5 kB
qmof-0a464a7.cif
19.4 kB
qmof-1013282.cif
22.3 kB
qmof-13f8e19.cif
7.2 kB
qmof-150e43b.cif
6.8 kB
qmof-1ad2593.cif
22.8 kB
qmof-1c25053.cif
7.4 kB
qmof-1e81b2d.cif
10.9 kB
qmof-1ed0c50.cif
25.4 kB
qmof-2531f43.cif
33.0 kB
qmof-25d399e.cif
13.0 kB
qmof-2b10e5e.cif
7.2 kB
qmof-2e2337f.cif
6.8 kB
qmof-2e8198f.cif
6.8 kB
qmof-35e0b44.cif
11.6 kB
qmof-3e2b99e.cif
18.8 kB
qmof-449a0d1.cif
13.6 kB
qmof-4aba306.cif
36.0 kB
qmof-502b122.cif
16.4 kB
qmof-5108c60.cif
48.7 kB
qmof-525ab7b.cif
5.3 kB
qmof-53dfad5.cif
14.0 kB
qmof-54d276d.cif
20.7 kB
qmof-56dbe2b.cif
16.4 kB
qmof-594c034.cif
12.4 kB
qmof-5a2471d.cif
9.3 kB
qmof-5bd2003.cif
6.6 kB
qmof-5d740ae.cif
9.8 kB
qmof-6bab288.cif
7.4 kB
qmof-6ebfed4.cif
7.3 kB
qmof-7c00823.cif
10.8 kB
qmof-7cb0c4e.cif
7.0 kB
qmof-7dfff4f.cif
19.5 kB
qmof-7e0c32f.cif
22.7 kB
qmof-819df1b.cif
23.6 kB
qmof-91b0193.cif
16.1 kB
qmof-9ab4e0a.cif
6.2 kB
qmof-a7d6d40.cif
20.0 kB
qmof-b7e9d20.cif
15.8 kB
qmof-bafdee9.cif
6.3 kB
qmof-bbbed4f.cif
15.8 kB
qmof-bd7e00b.cif
13.2 kB
qmof-c2f7da3.cif
37.4 kB
qmof-c906a20.cif
21.3 kB
qmof-c921899.cif
15.4 kB
qmof-cd9a14c.cif
20.4 kB
qmof-cfc7cec.cif
16.0 kB
qmof-d292655.cif
7.2 kB
qmof-d3eb92f.cif
20.0 kB
qmof-e5b19b5.cif
16.6 kB
qmof-eb442dd.cif
23.0 kB
qmof-eca5ae4.cif
11.8 kB
qmof-ee62841.cif
20.0 kB
qmof-f2c9734.cif
22.4 kB
qmof-f48c59c.cif
6.2 kB
qmof-fdeb493.cif
16.8 kB
CHOOH_Stable
qmof-077f6af.cif
20.2 kB
qmof-099c53d.cif
6.8 kB
qmof-0bbe221.cif
25.4 kB
qmof-10b2259.cif
19.5 kB
qmof-38471da.cif
20.8 kB
qmof-3a9ad54.cif
5.8 kB
qmof-3b48e5d.cif
17.9 kB
qmof-60626cd.cif
11.8 kB
qmof-8325046.cif
24.1 kB
qmof-912bab6.cif
7.2 kB
qmof-a8728d7.cif
21.4 kB
qmof-aec6703.cif
17.2 kB
qmof-b8bda61.cif
14.2 kB
qmof-bd9ffd3.cif
17.6 kB
qmof-beb185c.cif
17.8 kB
qmof-c3298fb.cif
22.4 kB
qmof-c3ad823.cif
11.8 kB
qmof-d192e8d.cif
14.6 kB
qmof-f62972b.cif
25.4 kB
qmof-fa2b07a.cif
25.4 kB
CHOOH_therm_stable.csv
4.4 kB
CO_Stable
qmof-00ce800.cif
29.9 kB
qmof-0180057.cif
15.7 kB
qmof-02c07e3.cif
5.2 kB
qmof-02d0b18.cif
6.8 kB
qmof-03dce70.cif
16.0 kB
qmof-05cc789.cif
21.7 kB
qmof-08021a9.cif
11.5 kB
qmof-096bf27.cif
20.8 kB
qmof-0a980e2.cif
15.6 kB
qmof-0f178f1.cif
14.3 kB
qmof-0f515e2.cif
9.4 kB
qmof-1281756.cif
6.1 kB
qmof-12aa8fe.cif
13.6 kB
qmof-14375bc.cif
9.9 kB
qmof-14a36ed.cif
5.8 kB
qmof-167482e.cif
14.1 kB
qmof-16de531.cif
6.8 kB
qmof-1749614.cif
28.8 kB
qmof-17e43c6.cif
21.7 kB
qmof-18ceb78.cif
14.2 kB
qmof-18e2d2f.cif
13.4 kB
qmof-1985e04.cif
13.0 kB
qmof-1cc623d.cif
15.2 kB
qmof-1cd4692.cif
11.3 kB
qmof-1f7477f.cif
17.6 kB
qmof-2095c92.cif
14.0 kB
qmof-20fe6b8.cif
15.8 kB
qmof-21a886a.cif
9.1 kB
qmof-2264c2b.cif
14.1 kB
qmof-2297abb.cif
4.3 kB
qmof-24fb653.cif
14.2 kB
qmof-25172f2.cif
24.3 kB
qmof-25dcace.cif
4.2 kB
qmof-26670ca.cif
17.2 kB
qmof-277fc99.cif
14.0 kB
qmof-28498f0.cif
7.6 kB
qmof-2875770.cif
15.0 kB
qmof-28acf7f.cif
16.0 kB
qmof-2bf3de2.cif
41.0 kB
qmof-2c52fd4.cif
5.4 kB
qmof-2c7948e.cif
15.0 kB
qmof-2f6a6a9.cif
28.3 kB
qmof-3133b45.cif
20.0 kB
qmof-314b14f.cif
22.3 kB
qmof-31585f8.cif
22.4 kB
qmof-340b60d.cif
6.3 kB
qmof-34239b6.cif
21.7 kB
qmof-358ca87.cif
7.2 kB
qmof-361324a.cif
24.0 kB
qmof-38ae9d1.cif
6.6 kB
qmof-3b54739.cif
14.0 kB
qmof-3ce4a78.cif
13.0 kB
qmof-3eec122.cif
26.4 kB
qmof-417c826.cif
32.3 kB
qmof-44d0651.cif
12.0 kB
qmof-44fa197.cif
13.6 kB
qmof-4581200.cif
7.8 kB
qmof-4687641.cif
6.0 kB
qmof-4695aa0.cif
22.0 kB
qmof-47c6a17.cif
17.6 kB
qmof-49ea619.cif
6.4 kB
qmof-4d0c1e9.cif
13.2 kB
qmof-4e43b18.cif
18.0 kB
qmof-5029b9d.cif
7.3 kB
qmof-523c57d.cif
13.9 kB
qmof-537f47f.cif
16.4 kB
qmof-5382407.cif
24.4 kB
qmof-55ae928.cif
21.7 kB
qmof-55b32f8.cif
19.8 kB
qmof-58a8f42.cif
25.1 kB
qmof-59219a7.cif
16.4 kB
qmof-5b20bb3.cif
19.2 kB
qmof-5b5c508.cif
16.9 kB
qmof-5c0d0b5.cif
5.5 kB
qmof-5c354ae.cif
25.2 kB
qmof-5ce2533.cif
24.6 kB
qmof-5ea5aaa.cif
5.6 kB
qmof-5f3c10f.cif
5.7 kB
qmof-5f9a1bc.cif
16.4 kB
qmof-6032da7.cif
20.4 kB
qmof-62058f7.cif
32.0 kB
qmof-625c1df.cif
43.1 kB
qmof-648d493.cif
21.7 kB
qmof-6542f77.cif
20.0 kB
qmof-68e1336.cif
41.1 kB
qmof-6a29cfc.cif
14.0 kB
qmof-70ee8af.cif
16.5 kB
qmof-7163ed4.cif
9.2 kB
qmof-71d974d.cif
23.2 kB
qmof-7269376.cif
23.3 kB
qmof-77442e8.cif
13.9 kB
qmof-7964502.cif
12.9 kB
qmof-7afda5b.cif
17.3 kB
qmof-7c0089b.cif
22.1 kB
qmof-7d5de5b.cif
22.9 kB
qmof-7e5b02e.cif
36.4 kB
qmof-7f7afd2.cif
16.6 kB
qmof-7fdc831.cif
17.3 kB
qmof-8169402.cif
14.0 kB
qmof-81886cf.cif
14.2 kB
qmof-82276a2.cif
10.0 kB
qmof-8333f8b.cif
15.2 kB
qmof-84d13b7.cif
6.0 kB
qmof-8aafb2a.cif
21.6 kB
qmof-8b975ac.cif
8.1 kB
qmof-8b9a87d.cif
30.3 kB
qmof-8ec55e0.cif
30.2 kB
qmof-8f5113c.cif
14.8 kB
qmof-8f8e33d.cif
14.6 kB
qmof-918e13a.cif
22.4 kB
qmof-9314947.cif
24.3 kB
qmof-95ce74c.cif
19.0 kB
qmof-95e9665.cif
5.5 kB
qmof-961be1d.cif
27.8 kB
qmof-96f2489.cif
13.4 kB
qmof-978268d.cif
6.1 kB
qmof-97f5f79.cif
23.2 kB
qmof-97fb071.cif
26.4 kB
qmof-99d7983.cif
11.0 kB
qmof-9b8979a.cif
13.2 kB
qmof-9e05c25.cif
16.8 kB
qmof-9e9c33f.cif
21.2 kB
qmof-9ef6fed.cif
7.0 kB
qmof-a0717aa.cif
18.7 kB
qmof-a33f06a.cif
13.7 kB
qmof-a40de84.cif
25.7 kB
qmof-a5a3523.cif
21.7 kB
qmof-a758683.cif
19.0 kB
qmof-a77a87b.cif
14.8 kB
qmof-a8ea913.cif
16.0 kB
qmof-aa12b02.cif
17.3 kB
qmof-aa8159f.cif
21.9 kB
qmof-aa922ec.cif
6.2 kB
qmof-aaa921d.cif
28.4 kB
qmof-b050ede.cif
23.6 kB
qmof-b06e757.cif
9.7 kB
qmof-b078db5.cif
13.6 kB
qmof-b1e5ed5.cif
11.6 kB
qmof-b3220dc.cif
14.3 kB
qmof-b5f87de.cif
19.1 kB
qmof-b66eff0.cif
9.2 kB
qmof-b6953dc.cif
13.8 kB
qmof-b7e8393.cif
15.5 kB
qmof-b7fb8de.cif
33.6 kB
qmof-b80a30e.cif
19.1 kB
qmof-b8bfbdd.cif
10.2 kB
qmof-ba63d77.cif
14.0 kB
qmof-ba7bac6.cif
17.2 kB
qmof-bd7e56c.cif
7.8 kB
qmof-bec2181.cif
11.2 kB
qmof-bec91df.cif
11.0 kB
qmof-bf9ccaf.cif
25.5 kB
qmof-c1553ca.cif
48.0 kB
qmof-c1bc002.cif
7.6 kB
qmof-c4cc8a9.cif
35.9 kB
qmof-c88e03d.cif
19.2 kB
qmof-c924489.cif
18.4 kB
qmof-ca4b8ca.cif
13.8 kB
qmof-cca3b22.cif
24.2 kB
qmof-cd1371c.cif
9.3 kB
qmof-d159ad9.cif
14.6 kB
qmof-d6024b8.cif
6.2 kB
qmof-d77d3f0.cif
37.3 kB
qmof-db4af19.cif
6.0 kB
qmof-db61142.cif
21.7 kB
qmof-dbd5be4.cif
16.1 kB
qmof-dbdc93d.cif
15.2 kB
qmof-dd825f1.cif
18.3 kB
qmof-de2474e.cif
23.0 kB
qmof-def2fe1.cif
7.6 kB
qmof-e2185c7.cif
20.6 kB
qmof-e2af422.cif
25.3 kB
qmof-e2d2c46.cif
11.6 kB
qmof-e2ef939.cif
18.0 kB
qmof-e381eec.cif
6.4 kB
qmof-e3d0456.cif
15.4 kB
qmof-e471501.cif
11.8 kB
qmof-e62d92a.cif
9.3 kB
qmof-e647ae3.cif
44.8 kB
qmof-e6adc28.cif
32.4 kB
qmof-e99de19.cif
21.6 kB
qmof-ed987cc.cif
20.4 kB
qmof-eda34e0.cif
20.7 kB
qmof-ee8825a.cif
32.8 kB
qmof-ef011df.cif
21.6 kB
qmof-ef79893.cif
24.0 kB
qmof-efedb54.cif
14.9 kB
qmof-f0c1c90.cif
14.0 kB
qmof-f0e967a.cif
19.9 kB
qmof-f124941.cif
37.3 kB
qmof-f203c62.cif
22.8 kB
qmof-f26628c.cif
20.8 kB
qmof-f45cbc6.cif
10.0 kB
qmof-f5056a0.cif
10.0 kB
qmof-f598a6c.cif
15.0 kB
qmof-f8203a5.cif
26.0 kB
ch4_therm_stability.csv
12.6 kB
co_thermal_stable.csv
9.5 kB
search.py
966 Bytes
Water_Stability
.DS_Store
8.2 kB
Descriptors
.DS_Store
8.2 kB
CH4_Discript
qmof-00eae24_descriptors.csv
4.1 kB
qmof-02f3753_descriptors.csv
4.5 kB
qmof-0475987_descriptors.csv
4.5 kB
qmof-075218d_descriptors.csv
4.1 kB
qmof-0918da7_descriptors.csv
4.5 kB
qmof-09f0270_descriptors.csv
4.2 kB
qmof-0a464a7_descriptors.csv
4.6 kB
qmof-1013282_descriptors.csv
3.8 kB
qmof-13f8e19_descriptors.csv
4.1 kB
qmof-150e43b_descriptors.csv
4.1 kB
qmof-1ad2593_descriptors.csv
4.5 kB
qmof-1c25053_descriptors.csv
4.6 kB
qmof-1e81b2d_descriptors.csv
4.0 kB
qmof-1ed0c50_descriptors.csv
4.5 kB
qmof-2531f43_descriptors.csv
4.5 kB
qmof-25d399e_descriptors.csv
3.8 kB
qmof-2b10e5e_descriptors.csv
3.8 kB
qmof-2e2337f_descriptors.csv
4.0 kB
qmof-2e8198f_descriptors.csv
4.2 kB
qmof-35e0b44_descriptors.csv
4.2 kB
qmof-3e2b99e_descriptors.csv
4.7 kB
qmof-449a0d1_descriptors.csv
3.8 kB
qmof-4aba306_descriptors.csv
4.1 kB
qmof-502b122_descriptors.csv
4.1 kB
qmof-5108c60_descriptors.csv
4.5 kB
qmof-525ab7b_descriptors.csv
4.0 kB
qmof-53dfad5_descriptors.csv
4.0 kB
qmof-54d276d_descriptors.csv
4.6 kB
qmof-56dbe2b_descriptors.csv
4.0 kB
qmof-594c034_descriptors.csv
4.1 kB
qmof-5a2471d_descriptors.csv
4.0 kB
qmof-5bd2003_descriptors.csv
4.2 kB
qmof-5d740ae_descriptors.csv
4.6 kB
qmof-6bab288_descriptors.csv
4.7 kB
qmof-6ebfed4_descriptors.csv
4.3 kB
qmof-7c00823_descriptors.csv
4.6 kB
qmof-7cb0c4e_descriptors.csv
4.3 kB
qmof-7dfff4f_descriptors.csv
4.7 kB
qmof-7e0c32f_descriptors.csv
4.1 kB
qmof-819df1b_descriptors.csv
4.5 kB
qmof-91b0193_descriptors.csv
4.2 kB
qmof-9ab4e0a_descriptors.csv
4.3 kB
qmof-a7d6d40_descriptors.csv
4.6 kB
qmof-b7e9d20_descriptors.csv
4.1 kB
qmof-bafdee9_descriptors.csv
4.0 kB
qmof-bbbed4f_descriptors.csv
4.5 kB
qmof-bd7e00b_descriptors.csv
3.9 kB
qmof-c2f7da3_descriptors.csv
4.3 kB
qmof-c906a20_descriptors.csv
4.4 kB
qmof-c921899_descriptors.csv
4.1 kB
qmof-cd9a14c_descriptors.csv
4.1 kB
qmof-cfc7cec_descriptors.csv
4.5 kB
qmof-d292655_descriptors.csv
4.0 kB
qmof-d3eb92f_descriptors.csv
4.1 kB
qmof-e5b19b5_descriptors.csv
4.2 kB
qmof-eb442dd_descriptors.csv
4.3 kB
qmof-eca5ae4_descriptors.csv
4.0 kB
qmof-ee62841_descriptors.csv
4.3 kB
qmof-f2c9734_descriptors.csv
4.0 kB
qmof-f48c59c_descriptors.csv
4.0 kB
qmof-fdeb493_descriptors.csv
4.4 kB
CH4_consolidate.csv
113.1 kB
CHOOH_Discript
qmof-077f6af_descriptors.csv
4.6 kB
qmof-099c53d_descriptors.csv
4.0 kB
qmof-0bbe221_descriptors.csv
4.4 kB
qmof-10b2259_descriptors.csv
4.5 kB
qmof-38471da_descriptors.csv
4.5 kB
qmof-3a9ad54_descriptors.csv
4.0 kB
qmof-3b48e5d_descriptors.csv
4.0 kB
qmof-60626cd_descriptors.csv
4.0 kB
qmof-8325046_descriptors.csv
4.8 kB
qmof-912bab6_descriptors.csv
4.1 kB
qmof-a8728d7_descriptors.csv
4.3 kB
qmof-aec6703_descriptors.csv
4.0 kB
qmof-b8bda61_descriptors.csv
4.0 kB
qmof-bd9ffd3_descriptors.csv
4.0 kB
qmof-beb185c_descriptors.csv
4.7 kB
qmof-c3298fb_descriptors.csv
4.3 kB
qmof-c3ad823_descriptors.csv
4.1 kB
qmof-d192e8d_descriptors.csv
4.4 kB
qmof-f62972b_descriptors.csv
4.2 kB
qmof-fa2b07a_descriptors.csv
4.2 kB
CHOOH_consolidate.csv
38.5 kB
CO_Discript
qmof-00ce800_descriptors.csv
4.8 kB
qmof-0180057_descriptors.csv
3.8 kB
qmof-02c07e3_descriptors.csv
4.0 kB
qmof-02d0b18_descriptors.csv
4.0 kB
qmof-03dce70_descriptors.csv
4.2 kB
qmof-05cc789_descriptors.csv
4.2 kB
qmof-08021a9_descriptors.csv
4.6 kB
qmof-096bf27_descriptors.csv
4.6 kB
qmof-0a980e2_descriptors.csv
4.0 kB
qmof-0f178f1_descriptors.csv
4.1 kB
qmof-0f515e2_descriptors.csv
4.6 kB
qmof-1281756_descriptors.csv
4.4 kB
qmof-12aa8fe_descriptors.csv
4.0 kB
qmof-14375bc_descriptors.csv
4.0 kB
qmof-14a36ed_descriptors.csv
4.2 kB
qmof-167482e_descriptors.csv
4.7 kB
qmof-16de531_descriptors.csv
4.0 kB
qmof-1749614_descriptors.csv
4.1 kB
qmof-17e43c6_descriptors.csv
4.2 kB
qmof-18ceb78_descriptors.csv
4.3 kB
qmof-18e2d2f_descriptors.csv
4.6 kB
qmof-1985e04_descriptors.csv
4.4 kB
qmof-1cc623d_descriptors.csv
4.2 kB
qmof-1cd4692_descriptors.csv
4.0 kB
qmof-1f7477f_descriptors.csv
4.0 kB
qmof-2095c92_descriptors.csv
4.0 kB
qmof-20fe6b8_descriptors.csv
4.0 kB
qmof-21a886a_descriptors.csv
3.9 kB
qmof-2264c2b_descriptors.csv
4.1 kB
qmof-2297abb_descriptors.csv
4.0 kB
qmof-24fb653_descriptors.csv
4.3 kB
qmof-25172f2_descriptors.csv
4.1 kB
qmof-25dcace_descriptors.csv
4.0 kB
qmof-26670ca_descriptors.csv
4.0 kB
qmof-277fc99_descriptors.csv
4.2 kB
qmof-28498f0_descriptors.csv
4.1 kB
qmof-2875770_descriptors.csv
3.8 kB
qmof-28acf7f_descriptors.csv
4.3 kB
qmof-2bf3de2_descriptors.csv
4.1 kB
qmof-2c52fd4_descriptors.csv
4.2 kB
qmof-2c7948e_descriptors.csv
4.0 kB
qmof-2f6a6a9_descriptors.csv
4.0 kB
qmof-3133b45_descriptors.csv
4.5 kB
qmof-314b14f_descriptors.csv
4.0 kB
qmof-31585f8_descriptors.csv
4.6 kB
qmof-340b60d_descriptors.csv
4.1 kB
qmof-34239b6_descriptors.csv
4.2 kB
qmof-358ca87_descriptors.csv
4.0 kB
qmof-361324a_descriptors.csv
4.8 kB
qmof-38ae9d1_descriptors.csv
4.2 kB
qmof-3b54739_descriptors.csv
4.1 kB
qmof-3ce4a78_descriptors.csv
4.6 kB
qmof-3eec122_descriptors.csv
4.1 kB
qmof-417c826_descriptors.csv
4.6 kB
qmof-44d0651_descriptors.csv
4.0 kB
qmof-44fa197_descriptors.csv
4.6 kB
qmof-4581200_descriptors.csv
4.0 kB
qmof-4687641_descriptors.csv
4.0 kB
qmof-4695aa0_descriptors.csv
3.9 kB
qmof-47c6a17_descriptors.csv
4.4 kB
qmof-49ea619_descriptors.csv
4.0 kB
qmof-4d0c1e9_descriptors.csv
4.4 kB
qmof-4e43b18_descriptors.csv
3.9 kB
qmof-5029b9d_descriptors.csv
4.1 kB
qmof-523c57d_descriptors.csv
4.4 kB
qmof-537f47f_descriptors.csv
4.1 kB
qmof-5382407_descriptors.csv
4.1 kB
qmof-55ae928_descriptors.csv
4.2 kB
qmof-55b32f8_descriptors.csv
4.3 kB
qmof-58a8f42_descriptors.csv
4.6 kB
qmof-59219a7_descriptors.csv
4.4 kB
qmof-5b20bb3_descriptors.csv
4.2 kB
qmof-5b5c508_descriptors.csv
4.4 kB
qmof-5c0d0b5_descriptors.csv
4.1 kB
qmof-5c354ae_descriptors.csv
4.5 kB
qmof-5ce2533_descriptors.csv
4.5 kB
qmof-5ea5aaa_descriptors.csv
4.0 kB
qmof-5f3c10f_descriptors.csv
4.0 kB
qmof-5f9a1bc_descriptors.csv
4.4 kB
qmof-6032da7_descriptors.csv
4.6 kB
qmof-62058f7_descriptors.csv
4.0 kB
qmof-625c1df_descriptors.csv
4.2 kB
qmof-648d493_descriptors.csv
4.2 kB
qmof-6542f77_descriptors.csv
4.4 kB
qmof-68e1336_descriptors.csv
4.1 kB
qmof-6a29cfc_descriptors.csv
4.0 kB
qmof-70ee8af_descriptors.csv
4.1 kB
qmof-7163ed4_descriptors.csv
4.0 kB
qmof-71d974d_descriptors.csv
4.0 kB
qmof-7269376_descriptors.csv
4.5 kB
qmof-77442e8_descriptors.csv
4.7 kB
qmof-7964502_descriptors.csv
4.6 kB
qmof-7afda5b_descriptors.csv
4.2 kB
qmof-7c0089b_descriptors.csv
4.0 kB
qmof-7d5de5b_descriptors.csv
4.0 kB
qmof-7e5b02e_descriptors.csv
4.8 kB
qmof-7f7afd2_descriptors.csv
3.9 kB
qmof-7fdc831_descriptors.csv
4.6 kB
qmof-8169402_descriptors.csv
4.0 kB
qmof-81886cf_descriptors.csv
4.5 kB
qmof-82276a2_descriptors.csv
4.0 kB
qmof-8333f8b_descriptors.csv
4.4 kB
qmof-84d13b7_descriptors.csv
4.0 kB
qmof-8aafb2a_descriptors.csv
4.2 kB
qmof-8b975ac_descriptors.csv
4.5 kB
qmof-8b9a87d_descriptors.csv
4.5 kB
qmof-8ec55e0_descriptors.csv
4.3 kB
qmof-8f5113c_descriptors.csv
4.6 kB
qmof-8f8e33d_descriptors.csv
4.2 kB
qmof-918e13a_descriptors.csv
4.0 kB
qmof-9314947_descriptors.csv
4.1 kB
qmof-95ce74c_descriptors.csv
4.0 kB
qmof-95e9665_descriptors.csv
4.3 kB
qmof-961be1d_descriptors.csv
4.1 kB
qmof-96f2489_descriptors.csv
4.0 kB
qmof-978268d_descriptors.csv
4.2 kB
qmof-97f5f79_descriptors.csv
4.0 kB
qmof-97fb071_descriptors.csv
4.0 kB
qmof-99d7983_descriptors.csv
4.0 kB
qmof-9b8979a_descriptors.csv
4.6 kB
qmof-9e05c25_descriptors.csv
4.4 kB
qmof-9e9c33f_descriptors.csv
4.6 kB
qmof-9ef6fed_descriptors.csv
4.3 kB
qmof-a0717aa_descriptors.csv
4.4 kB
qmof-a33f06a_descriptors.csv
4.7 kB
qmof-a40de84_descriptors.csv
4.6 kB
qmof-a5a3523_descriptors.csv
4.2 kB
qmof-a758683_descriptors.csv
4.5 kB
qmof-a77a87b_descriptors.csv
4.0 kB
qmof-a8ea913_descriptors.csv
4.4 kB
qmof-aa12b02_descriptors.csv
4.5 kB
qmof-aa8159f_descriptors.csv
4.2 kB
qmof-aa922ec_descriptors.csv
4.0 kB
qmof-aaa921d_descriptors.csv
4.2 kB
qmof-b050ede_descriptors.csv
4.4 kB
qmof-b06e757_descriptors.csv
4.3 kB
qmof-b078db5_descriptors.csv
4.5 kB
qmof-b1e5ed5_descriptors.csv
3.9 kB
qmof-b3220dc_descriptors.csv
4.4 kB
qmof-b5f87de_descriptors.csv
3.9 kB
qmof-b66eff0_descriptors.csv
4.0 kB
qmof-b6953dc_descriptors.csv
4.6 kB
qmof-b7e8393_descriptors.csv
4.0 kB
qmof-b7fb8de_descriptors.csv
4.1 kB
qmof-b80a30e_descriptors.csv
4.2 kB
qmof-b8bfbdd_descriptors.csv
4.6 kB
qmof-ba63d77_descriptors.csv
4.6 kB
qmof-ba7bac6_descriptors.csv
4.0 kB
qmof-bd7e56c_descriptors.csv
4.1 kB
qmof-bec2181_descriptors.csv
4.6 kB
qmof-bec91df_descriptors.csv
4.3 kB
qmof-bf9ccaf_descriptors.csv
4.5 kB
qmof-c1553ca_descriptors.csv
4.0 kB
qmof-c1bc002_descriptors.csv
4.7 kB
qmof-c4cc8a9_descriptors.csv
4.4 kB
qmof-c88e03d_descriptors.csv
4.7 kB
qmof-c924489_descriptors.csv
4.1 kB
qmof-ca4b8ca_descriptors.csv
4.6 kB
qmof-cca3b22_descriptors.csv
4.7 kB
qmof-cd1371c_descriptors.csv
4.0 kB
qmof-d159ad9_descriptors.csv
4.5 kB
qmof-d6024b8_descriptors.csv
4.1 kB
qmof-d77d3f0_descriptors.csv
4.0 kB
qmof-db4af19_descriptors.csv
4.0 kB
qmof-db61142_descriptors.csv
4.2 kB
qmof-dbd5be4_descriptors.csv
4.4 kB
qmof-dbdc93d_descriptors.csv
4.2 kB
qmof-dd825f1_descriptors.csv
4.0 kB
qmof-de2474e_descriptors.csv
4.0 kB
qmof-def2fe1_descriptors.csv
4.1 kB
qmof-e2185c7_descriptors.csv
4.5 kB
qmof-e2af422_descriptors.csv
4.0 kB
qmof-e2d2c46_descriptors.csv
3.9 kB
qmof-e2ef939_descriptors.csv
4.0 kB
qmof-e381eec_descriptors.csv
4.0 kB
qmof-e3d0456_descriptors.csv
4.1 kB
qmof-e471501_descriptors.csv
4.0 kB
qmof-e62d92a_descriptors.csv
4.4 kB
qmof-e647ae3_descriptors.csv
4.5 kB
qmof-e6adc28_descriptors.csv
4.0 kB
qmof-e99de19_descriptors.csv
4.2 kB
qmof-ed987cc_descriptors.csv
4.2 kB
qmof-eda34e0_descriptors.csv
4.2 kB
qmof-ee8825a_descriptors.csv
3.9 kB
qmof-ef011df_descriptors.csv
3.9 kB
qmof-ef79893_descriptors.csv
4.6 kB
qmof-efedb54_descriptors.csv
4.1 kB
qmof-f0c1c90_descriptors.csv
4.1 kB
qmof-f0e967a_descriptors.csv
4.1 kB
qmof-f124941_descriptors.csv
4.1 kB
qmof-f203c62_descriptors.csv
3.9 kB
qmof-f26628c_descriptors.csv
4.1 kB
qmof-f45cbc6_descriptors.csv
4.0 kB
qmof-f5056a0_descriptors.csv
3.8 kB
qmof-f598a6c_descriptors.csv
4.0 kB
qmof-f8203a5_descriptors.csv
4.4 kB
CO_consolidate.csv
352.1 kB
csv_cleaner.py
673 Bytes
training.csv
1.8 MB
water_label.csv
14.8 kB
MOFsimplify_desc.py
1.7 kB
Model
water_model.joblib
2.5 MB
water_scaler.joblib
1.4 kB
Predictions
.DS_Store
6.1 kB
Passing
CH4_pass_clean.csv
857 Bytes
CHOOH_pass_clean.csv
318 Bytes
CO_pass_clean.csv
2.5 kB
csv_cleaner.py
553 Bytes
passing_csv.py
540 Bytes
full_predict
CH4_predict.csv
1.7 kB
CHOOH_predict.csv
662 Bytes
CO_predict.csv
5.5 kB
Water_ML_model.py
1.3 kB
Water_Predict.py
1.2 kB
bandgap_porosity
CH4_MOF.csv
103.2 kB
CHOOH_MOF.csv
41.0 kB
CO_MOF.csv
311.2 kB
bandgap_filter.ipynb
2.8 kB
bandgap_filtered_file.csv
2.0 MB
cbmandvbmcsv.ipynb
1.7 kB
filtered_file.csv
3.8 MB
filtered_filee.csv
4.7 MB
porosityandbandgap.ipynb
1.2 kB
updated_cmb_vbm.csv
2.0 MB
passing_mofs
.DS_Store
6.1 kB
CH4_match.csv
48.4 kB
CHOOH_match.csv
21.9 kB
CO_match.csv
126.1 kB
cbm
CH4_cbm.csv
3.1 kB
CHOOH_cbm.csv
1.2 kB
CO_cbm.csv
8.9 kB
add_data.py
794 Bytes
add_synth.py
578 Bytes
cbm_vbm_adjust.py
488 Bytes
csv_cleaner.py
539 Bytes
passing_mofs.xlsm
25.8 kB
qmof_search.py
783 Bytes
qmof_database
.DS_Store
10.2 kB
MO_MOF_Matching_Method
.DS_Store
6.1 kB
Diagram
core.csv
133 Bytes
match.ipynb
51.3 kB
mof.csv
226 Bytes
compare
CH4_compare.csv
103.0 kB
CHOOH_compare.csv
6.1 kB
CO_compare.csv
53.6 kB
check_synth.py
812 Bytes
compare.py
1.4 kB
synthesized.csv
2.0 kB
type_selector.py
617 Bytes
passed_core
CH4.csv
4.8 kB
CHOOH.csv
796 Bytes
CO.csv
781 Bytes
passed_shell
CH4_cbm.csv
2.2 kB
CHOOH_cbm.csv
832 Bytes
CO_cbm.csv
6.0 kB
target
.DS_Store
6.1 kB
target_lists
CH4_target.csv
11.9 kB
CHOOH_target.csv
809 Bytes
CO_target.csv
30.5 kB
full_list.csv
13.8 kB
full_list.xltx
19.8 kB
target.py
405 Bytes
Metal_Oxide_Method
HSE_database_method
BandAlign_pass_list.csv
18.4 kB
CH4_pass.csv
1.7 kB
CO_abc.csv
1.2 kB
CO_pass.csv
1.2 kB
HCOOH_pass.csv
871 Bytes
__pycache__
api_key.cpython-311.pyc
288 Bytes
bandalign.ipynb
236.7 kB
bandgap.ipynb
2.4 kB
fermi.ipynb
63.1 kB
materials.csv
449.9 kB
parsePassingBandgap.ipynb
4.7 kB
passed_bandgap.csv
418.7 kB
passingMatEntry.ipynb
8.5 kB
pbx_entries.csv
0 Bytes
predict_hse.csv
14.9 MB
pullEntries.ipynb
12.2 kB
water.ipynb
6.7 MB
__pycache__
WaterStabFull.cpython-311.pyc
2.3 kB
api_key.cpython-311.pyc
268 Bytes
electronic structre
CH4.csv
4.8 kB
CHOOH.csv
796 Bytes
CO.csv
781 Bytes
bandalignedmats.xlsx
49.4 kB
bandalignment.ipynb
227.3 kB
bandgapsearch.ipynb
2.4 kB
bandplotting.ipynb
289.8 kB
energysearch.ipynb
3.1 kB
metalOxideCBM&VBM.ipynb
32.0 kB
fullMethods
final_materials.numbers
317.8 kB
final_mpid_datacollection.ipynb
93.7 kB
mo_full_method.ipynb
1.8 MB
thermostability
co_thermal_stable.csv
9.5 kB
mpids.csv
50.2 kB
mpids_new.csv
70.4 kB
new_MPIDS_forbandsearch.csv
20.2 kB
search_mpid_and_newmpid.ipynb
3.3 kB
thermodynamicStability.ipynb
1.4 kB
waterStability
__pycache__
api_key.cpython-311.pyc
283 Bytes
final_water.ipynb
21.1 kB
metalOxideAqueousStability.ipynb
767.5 kB
metaloxide.ipynb
14.5 kB
pbxofTIO2.ipynb
197.2 kB
README.md
159 Bytes