DOI: 10.5281/zenodo.12602593
title: Data and trained model for iPXRDnet

description: This data set is a collection of data sets and model checkpoint in the iPXRDnet.

Model checkpoint file(model.zip):hmof-130T_Hydrogen: Model of adsorption prediction for H2 in the hMOF-130T database obtained by traininghmof-130T_CarbonDioxide: Model of adsorption prediction for CO2 in the hMOF-130T database obtained by traininghmof-130T_Nitrogen: Model of adsorption prediction for N2 in the hMOF-130T database obtained by traininghmof-130T_Methane: Model of adsorption prediction for CH4 in the hMOF-130T database obtained by traininghmof-300T: Adsorption prediction model in the hMOF-300T database obtained by trainingGas_Se: Separation selectivity prediction model obtained by trainingGas_SD: Self-diffusion coefficients prediction model obtained by trainingMOD: Bulk modulus and shear modulus prediction model obtained by trainingexAPMOF-1bar-ALM+PXRD: Experimental adsorption at 1 bar model of Anion-pillared MOFs obtained by training with PXRD and material ligandsexAPMOF-1bar-ALM: Experimental adsorption at 1 bar model of Anion-pillared MOFs obtained by training with material ligands onlyexAPMOF-1bar-PXRD: Experimental adsorption at 1 bar model of Anion-pillared MOFs obtained by training with PXRD onlyexAPMOF-ISO:Experimental adsorption isotherm model of Anion-pillared MOFs obtained by trainingexAPMOF-1bar-NOacvPXRD: Experimental adsorption at 1 bar model of Anion-pillared MOFs obtained by training with PXRD data before activation onlyexAPMOF-1bar-acvPXRD: Experimental adsorption at 1 bar model of Anion-pillared MOFs obtained by training with PXRD data after activation only

Checkpoint file for model without co-learning strategy(model-No-co-learning.zip):hmof-130T_Hydrogen: Model of adsorption prediction for H2 in the hMOF-130T database obtained by traininghmof-130T_CarbonDioxide: Model of adsorption prediction for CO2 in the hMOF-130T database obtained by traininghmof-130T_Nitrogen: Model of adsorption prediction for N2 in the hMOF-130T database obtained by traininghmof-130T_Methane: Model of adsorption prediction for CH4 in the hMOF-130T database obtained by traininghmof-130T-str: Structural characteristics prediction model in the hMOF-130T database obtained by traininghMOF-130T-GradCAM: Model for GradCAM in the hMOF-130T database obtained by traininghmof-300T: Adsorption prediction model in the hMOF-300T database obtained by traininghmof-300T-str: Structural characteristics prediction model in the hMOF-300T database obtained by trainingGas_Se: Separation selectivity prediction model obtained by trainingGas_SD: Self-diffusion coefficients prediction model obtained by trainingMOD: Bulk modulus and shear modulus prediction model obtained by training

Data sets file (data.zip):hmof-xrd+str+ad :PXRD and gas adsorption and structural feature of hmof-300T databasehMOF-130T_ad_list_mof :Gas adsorption data of hmof-130T database hMOF-130T_GAS_DICT :Gas descriptors data of hmof-130T databasehMOF-130T_STR_DICT :Structural feature data of hmof-130T databasehMOF-130T_PXRD_DICT :PXRD data of hmof-130T databaseMOD_data :Bulk modulus and shear modulus data of Moghadam's MOFsMOD_PXRD_dict : PXRD data of Moghadam's MOFsGAS_SD-data : self-diffusion coefficients data in CoREMOF databaseSE-CO2,N2_data:Separation selectivity ,PXRD and structural feature of CO2/N2 selectivity databaseSa_sp:Data set partitioning results of CO2/N2 selectivity databasegas_dict : gas descriptors data used in the self-diffusion coefficients databasePXRD_DICT : PXRD data after activation of MOFs in Anion-pillared MOFs' experimental databasexrd_noacv : PXRD data before activation of MOFs in Anion-pillared MOFs' experimental databaseSmiles_ads : Smiles data of gas in Anion-pillared MOFs' experimental databaseall_exAPMOF-1bar : Anion-pillared MOFs' experimental adsorption data under 298K and 1 bar.all_exAPMOF-1bar-NOacv : Experimental adsorption data for anion-pillared MOFs with PXRD before activation under 298K and 1 bar.exAPMOF_DICT : Anion-pillared MOFs' Smiles data of MOFs' ligands and descriptors of metal centers in the experimental databaseall_exAPMOF-iso : Key library of MOF and gas combinations in Anion-pillared MOFs' experimental isotherm database.exAPMOF_ISOdata: Anion-pillared MOFs' experimental adsorption isotherm data under 298K.

 

New Data sets file (data_new.zip):

Files starting with ‘4gas_’: Files are named in the form of ‘4gas_Gas_Pressure’, recording the adsorption amounts of 20,000 randomly selected structures from the hMOF-130T database at different pressures at 298K.all_adinfo_list_robustness: Gas adsorption data file used for study of model robustness .hmof-130T_Xnm: PXRD data of structures in the hmof-130T database at different crystal sizes.hMOF-130T_ad_list_mof: Corrected Gas adsorption data of hmof-130T database . There are problems with the data in the data.zip file.X_PXRD,AD: Adsorption amount and PXRD data of ionic MOFs (iMOFs), zeolitic imidazolate frameworks (ZIF) and Uio-66 series from experimental literature. Among them, the Uio-66 series uses CO2 as the gas, and other files contain adsorption data of different gases.