<p align="center"> <img src="resources/3DSC_logo_small.png"> </p>

The 3DSC database

This repository contains data and code of the 3DSC database, the first extensive database of superconductors with their critical temperature T_c and their three-dimensional crystal structure. We describe the database and the algorithm to generate it in our paper https://www.nature.com/articles/s41597-023-02721-y.

Using the 3DSC database

The 3DSC database can be found on figshare under https://doi.org/10.6084/m9.figshare.c.6914407.v1. The zip file can be extracted via the command tar -xzvf 3DSC_MP.tar.gz.

Alternatively, the 3DSC_MP database can be found under superconductors_3D/data/final/MP. The file 3DSC_MP.csv contains the 3DSC_MP in tabular form. The three most important columns are the following:

• formula_sc: The chemical formula of the material, which is exactly the original chemical formula of the SuperCon entry. Note that due to the normalization of chemical formulas in the matching algorithm, this chemical formula might deviate by a constant factor from the chemical formula of the primitive unit cell of the structure.
• tc: The critical temperature in Kelvin. Non-superconductors have a T_c of 0.
• cif: The path to the cif file of the 3DSC_MP crystal structure relative to the directory 3DSC/superconductors_3D/. If the name contains synth_doped this means that this structure was artificially doped.

Additionally to these three basic columns of the 3DSC_MP database, there are a lot of columns which were important in the matching and adaptation algorithm, which are from the original Materials Project database or which were important for the analysis in our paper. These columns are less important if you just want to use the 3DSC_MP, but they might be interesting for everyone looking to improve the 3DSC_MP or reproduce the results in our paper.

• MAGPIE.*: MAGPIE feature vectors of the chemical formula of this material. Missing in the github version (see note below).
• SOAP.*: DSOAP feature vectors of the structure. Missing in the github version (see note below).
• .*_2: All columns ending with _2 are the columns from the original structure from the Materials Project or columns added in the process of cleaning the initial Materials Project database.
• totreldiff: The $\Delta_\mathrm{totrel}$ from our paper[1], a measure of the difference between the original chemical formula of the SuperCon and of the Materials Project.
• formula_frac: The normalization factor of the chemical formulas.
• sc_class: The superconductor group (either 'Other', 'Heavy_fermion', 'Chevrel', 'Oxide', 'Cuprate', 'Ferrite', 'Carbon'). Some of the entries also have 'OxideHeavy_fermion' or 'Heavy_fermionChevrel', which means that the algorithm could not uniquely attribute this material into one group.
• weight: The sample weight which was used for the XGB model and the calculcation of the scores. This is just the inverse of the number of crystal structures per SuperCon entry in the database.
• cif_before_synthetic_doping: The path to the original cif file of the Materials Project before artificial doping.
• crystal_temp_2: The crystal temperature. Non-zero only for the 3DSC_ICSD.
• no_crystal_temp_given_2: If the crystal temperature was not explicitly given. Always True in the 3DSC_MP. In the 3DSC_ICSD, this is True if no crystal temperature was given and 293K was assumed.
• cubic, hexagonal, monoclinic, orthorhombic, tetragonal, triclinic, trigonal, primitive, base-centered, body-centered, face-centered: The symmetry features as described in the supporting information of our paper.

Note that in the github version of this dataset, we have removed the SOAP.* and the MAGPIE.* columns due to memory constraints. You can get these columns by executing the matching and adaptation algorithm as described below.

How to cite the 3DSC

Please cite our paper as given in [1].

Generating the 3DSC database

Installation

The following installation instructions have been tested on Mac, but they should work also for Linux and Windows. If you have any problem with this, please open an issue.

1. Clone the 3DSC repository

git clone https://github.com/aimat-lab/3DSC.git

2. Change into the cloned directory

cd 3DSC

3. Install the package superconductors_3D into the current environment via

pip install .

Sometimes, this can throw an error because of an issue with setuptools>58.0.0. In this case, install setuptools=58 before installing the package, for example like this:

conda create --name 3DSC python=3.9 setuptools=58 pip
conda activate 3DSC
pip install .

Generate the 3DSC_MP database

You can run the code to reproduce the 3DSC database, based on structures either from the Materials Project (MP) or the ICSD. The following command will generate the 3DSC_MP using one core with data stored at superconductors_3D/data, i.e. this command works if you are in the cloned directory.

make_3DSC -d MP -n 1 -dd superconductors_3D/data

The command make_3DSC automatically runs through all stages of the matching and adaptation algorithm described in the paper: In step 0-2, the cif files, the Materials Project database and the SuperCon database provided under superconductors_3D/data/source/MP are cleaned. In step 3, the SuperCon entries and the crystal structures are matched based on their chemical composition. In step 4, artificial doping is performed for all matches where the relative chemical formula doesn't match perfectly. In step 5, the chemical composition and the three-dimensional crystal structure are featurized using the MAGPIE and the Disordered SOAP algorithm. The latter is an extension of the SOAP algorithm which is described in the SI of our paper. Finally, matches are ranked and only the best matches are kept. Note that in general multiple matches can be ranked equally and will all end up in the final 3DSC dataset. Also note that step 5 (featurization) is usually skipped, except if you manually install the needed python packages(see requirements.txt).

The intermediate data will be saved under superconductors_3D/data/intermediate/MP and the final data will be saved under superconductors_3D/data/final/MP.

The 3DSC_ICSD

The 3DSC_ICSD is generated in the same way as the 3DSC_MP, but with the flag -d ICSD. However, due to licensing reasons, the full data of the ICSD is not provided in this directory. Instead, we provide 13 ICSD structures in this repository to show the general structure of the data. Also, we provide the ICSD IDs of all structures in the final big 3DSC_ICSD dataset from the paper under superconductors_3D/data/final/ICSD/3DSC_ICSD_only_IDs.csv. Thus, it should be easy for you to recreate the dataset and check if you get the same data.

If you have access to the ICSD, your first step is to download all the cif files. Then, you need to extract the following properties from the cif file and save them in a file called ICSD_subset.csv:

• _database_code_icsd
• _chemical_formula_sum
• _cell_measurement_temperature
• _diffrn_ambient_temperature
• _chemical_name_structure_type
• _exptl_crystal_density_diffrn
• _chemical_formula_weight
• _cell_length_a
• _cell_length_b
• _cell_length_c
• _cell_angle_alpha
• _cell_angle_beta
• _cell_angle_gamma
• _cell_volume
• _cell_formula_units_z
• _symmetry_space_group_name_H-M
• _space_group_IT_number
• _diffrn_ambient_pressure

Additionally, you can optionally add a column type which can specify each structure to be either 'experimental' or 'theoretical'. Structures marked as theoretical will simpy be excluded by the code.

It is up to you if and how you want to make use of this option. In the original 3DSC_ICSD dataset, all structures that were marked in the ICSD to be theoretical were excluded. If you would like to reproduce the 3DSC_ICSD from the paper but you can't find this information, you can simply include only IDs which are listed in the file 3DSC_ICSD_only_IDs.csv. However, please note that you cannot simply match the ICSD IDs from this file with their ICSD structures since many of them have not undergone artificial doping. Also please note that the ICSD IDs differ between the API and the website and the ICSD IDs specified in this file are the one from the API.

After downloading the cifs and saving the properties in ICSD_subset.csv, you can simply put them into a folder structure identical to the one in superconductors_3D/data/ and run the make_3DSC command, providing the path to the new data directory. Note that the output are 1035 structures encompassing 544 superconductors, even though we only provide 13 structures in this repository. This is due to the artificial doping that is performed.

Adding ML features

Usually, the ML features (DSOAP, MAGPIE and graphs for GNNs) are not calculated for the dataset, since they are not necessary for the generation of the 3DSC. For calculating the ML features, all you need to do is installing the corresponding python packages before running make_3DSC. The necessary packages are:

• DSOAP: Install dscribe<=1.0
• MAGPIE: Install chemml
• Graphs: Install megnet & tensorflow

Installing dscribe and generating the DSOAP features should be no issue. However, for chemml and megnet, you need to install tensorflow, which can often be a bit of a challenge and give strange error messages.

Reproducing the results from the 3DSC paper

To exactly reproduce the paper, first of all let's reproduce the exact version of the conda environment. The exact conda environment was generated and tested using Linux with conda 4.13.0 and git 2.38.1. For Mac and Windows, we have not bee