diff --git a/README.md b/README.md index a64f4f5..b76099f 100644 --- a/README.md +++ b/README.md @@ -1,12 +1,16 @@ -This package implements fingerprints of the electronic density-of-states (DOS) for the evaluation of similarity of materials based on their electronic structures. +Fingerprinting of materials based on their electronic structure. -The fingerprints correspond to those introduced in Refs. [1,2]. Our fingerprints allow to target specific energy ranges for the evaluation of the similarity of the electronic structure. +Python package to compute fingerprints of the electronic density-of-states (DOS) and evaluate the similarity of materials based on their electronic structures. + +This package implements the DOS fingerprints and the similarity metrics introduced in Refs. [1,2]. + +Our DOS fingerprints can be tailored to target specific ranges of the energy spectrum. The computed fingerprints allow for the evaluation of the similarity of the electronic structure. As a similarity measure we use the Tanimoto coefficient [3]. # Usage -Fingerprints are instances of the `DOSFingerprint()` class and can be calculated by providing the energy in [Joule] and the DOS in [states/unit cell/Joule] to the `calculate()` method. Furthermore, the parameters of a non-uniform grid can be chosen. The default grid is specialized on the energy range between -10 and 5 eV and emphasizes the upper valence region. +Fingerprints are instances of the `DOSFingerprint()` class and can be calculated by providing the energy in [Joule] and the DOS in [states/unit cell/Joule] to the `calculate()` method. Furthermore, the energy axis can be discretized over a non-uniform grid. For this, specific parameters must be provided. By default, the grid is specialized on the energy range between -10 and 5 eV, thereby emphasizing the upper valence region. ```Python from nomad_dos_fingerprints import DOSFingerprint @@ -22,21 +26,20 @@ tc = tanimoto_similarity(dos_fingerprint_1, dos_fingerprint_2) # Citation -If you want to use this package, please cite: +If you use this package in a publication, please cite it in the following way: Martin Kuban, Santiago Rigamonti, Markus Scheidgen, and Claudia Draxl: "Density-of-states similarity descriptor for unsupervised learning from materials data", -preprint: https://arxiv.org/abs/2201.02187 +preprint: https://arxiv.org/abs/2201.02187 # References [1] Martin Kuban, Santiago Rigamonti, Markus Scheidgen, and Claudia Draxl: "Density-of-states similarity descriptor for unsupervised learning from materials data", -preprint: https://arxiv.org/abs/2201.02187 +preprint: https://arxiv.org/abs/2201.02187 [2] Martin Kuban, Šimon Gabaj, Wahib Aggoune, Cecilia Vona, Santiago Rigamonti, Claudia Draxl: -"Similarity of materials and data-quality assessment by fingerprinting" -preprint: https://arxiv.org/abs/2204.04056 - +"Similarity of materials and data-quality assessment by fingerprinting", +MRS Bulletin (2022). https://doi.org/10.1557/s43577-022-00339-w -[3] P. Willet _et al._, J. Chem. Inf. Comput . 38 , 983 996 (1998) (doi:10.1021/ci9800211) +[3] P. Willet _et al._, J. Chem. Inf. Comput . 38 , 983 996 (1998) (doi:10.1021/ci9800211) \ No newline at end of file