Use the package

Documentation on Github here

$ python3 -m pip install mofdb_client
from mofdb_client import fetch
# Fetch all mofs with void fraction >= 0.5 and <= 0.99
# Convert all isotherm loading units to mmol/g and all pressures to atmospheres
for mof in fetch(vf_min=0.5, vf_max=0.99, loading_unit="mmol/g", pressure_unit="atm"):
    print(f"Mof {mof.name} has {len(mof.isotherms)} isotherms and elements {[str(e) for e in mof.elements]}")
    print(f"This mof's cif file starts with: '{mof.cif.splitlines()[1]}'")

Mof hMOF-6 has 6 isotherms and elements ['Zn', 'O', 'C', 'H', 'F']
This mof's cif file starts with: '_audit_creation_method	'MofGen! by Chris Wilmer''
Mof hMOF-0 has 6 isotherms and elements ['Zn', 'O', 'C', 'H']
This mof's cif file starts with: '_audit_creation_method	'MofGen! by Chris Wilmer''
Mof hMOF-3 has 6 isotherms and elements ['Zn', 'O', 'C', 'H', 'F']
This mof's cif file starts with: '_audit_creation_method	'MofGen! by Chris Wilmer''
Mof hMOF-9 has 6 isotherms and elements ['Zn', 'O', 'C', 'H', 'F']
This mof's cif file starts with: '_audit_creation_method	'MofGen! by Chris Wilmer''
Mof hMOF-12 has 6 isotherms and elements ['Zn', 'O', 'C', 'H', 'F']
This mof's cif file starts with: '_audit_creation_method	'MofGen! by Chris Wilmer''
Mof hMOF-15 has 6 isotherms and elements ['Zn', 'O', 'C', 'H', 'F']
This mof's cif file starts with: '_audit_creation_method	'MofGen! by Chris Wilmer''
...
  

This python package is at least 3x faster than using the paginated API and we HIGHLY recommend you use it. If the package doesn't fit your needs for some reason

API Routes & Supported URL Parameters

• Units

  You can customize the pressure / loading units you get back by supplying the following two headers. Note: the API will be a fair bit slower if you need to it convert units for you on the fly. The databases page will be MUCH faster if you need a whole DB.

  You can see a full list of the units available here

  Header	Values
  loading	cm3(STP)/g, cm3(STP)/cm3, g/l, mg/g, mmol/g, mol/kg
  pressure	atm, bar, kPa, mbar, mmHg, MPa, Pa, psi, Torr

• /mofs.json

Returns at most 200 MOFs per page

Param Name	Type	Example
page	integer	default is 1, if you want to see the next 200 results increment the page, (400 error if page # too lage)
mofid	string	Returns exact mofid matches
mofkey	string	Returns exact mofkey matches
vf_min	float
vf_max	float
lcd_min	float
lcd_max	float
pld_min	float
pld_max	float
sa_m2g_min	float
sa_m2g_max	float
sa_m2cm3_min	float
sa_m2cm3_max	float
name	string	Matches any name starting with string supplied. Eg as a regex: /name.+/
database	enum	database: CoREMOF 2014, CoREMOF 2019, CSD, hMOF, IZA, PCOD-syn, Tobacco
hashkey	string	(50 characters exactly) hash of the cif file. NOT a good unique id used only to help prevent duplicate uploads. See mofid/mofkey for a better primary key.
gases	array	eg. mofs.json?gases[]=Nitrogen&gases[]=Carbon+Dioxide
elements	array	You specify the query param as many times as elements you want to list: eg. mofs.json?elements[]=C&elements[]=Ar
DOI	string	Any mof whose isotherm's mof whose doi EXACTLY matches the given string. If you want to download all of a database use the databases page instead of a doi search. (Matching strings is a slow operation!)
cifs	boolean	?cifs=true, Return a zip of the cifs satisfying the other params. When this is set results are not paginated. This can be quite slow for large #s of mofs.
bulk	boolean	?bulk=true, Return a zip file of the cifs + json representation of mofs.

• /mofs/#.json

• /isotherms.json

Returns at most 200 isotherms per page

Param Name	Type	Example
page	integer	default is 1, if you want to see the next 200 results increment the page, (400 error if page # too lage)
mof_id	integer	?mof_id=123
mof_hashkey	string	?hashkey=123...abc (50 characters exactly)

• /isotherms/#.json

• /forcefields.json

  Returns a JSON array of strings for all FFs mofdb knows about. Eg:

  [
   { name: 'UFF', id: 1},
   { name: 'TraPPE', id: 2},
   { name: 'Michels-Degraaff-Tenseldam with Darkrim-Levesque partial charges', id: 3},
   { name: 'Darkrim-Levesque', id: 4},
   { name: 'Hirschfelder, Molecular Theory of Gases and Liquids & Talu, Colloids Surf., A, 2001, 187-188, 83-93', id: 5},
   { name: 'Talu et al., Colloids Surf A 2001 187-188, 83', id: 6},
   { name: 'TraPPE-zeo', id: 7},
   { name: 'TraPPE-H2-3SM', id: 8},
   { name: 'UFF (ε = 93.08 K and σ = 3.45 Å)', id: 9}
  ]
      

• /classifications.json

  Returns a JSON array of classification objects for all classifications

  [
    { name: "cm3/cm3", type: "loading" },
    { name: "kPA", type: "pressure" },
    { name: "wt%", type: "other" },
    ...
  ]
        

• /databases.json

  Returns a JSON array of the available databases and their mof counts

  [
   { name: 'CoREMOF 2014', mofs: 4764},
   { name: 'CoREMOF 2019', mofs: 12020},
   { name: 'CSD', mofs: 0},
   { name: 'hMOF', mofs: 137953},
   { name: 'IZA', mofs: 216},
   { name: 'PCOD-syn', mofs: 70},
   { name: 'Tobacco', mofs: 13511}
  ]
        

Versioning

Mofdb downloads are tagged with a version to help ensure results are reproducable even after content in mofdb changes. Each version corresponds to a git commit in this repository If you want to get an old version of mofdb simply clone that repo

      git clone https://github.com/snurr-group/mofdb-x-archive.git
      git checkout YOUR_VERSION
    

Versions can be found in each mof's json file under the mofdb_version property as well as in the file name of all bulk downloads and database downloads.