Dataset

AlNiTi_CMS_2019


Dataset Downloads Coming Soon

Name AlNiTi_CMS_2019
Extended ID AlNiTi_CMS_2019__Gubaev-Podryabinkin-Hart-Shapeev__DS_dtjyh96dypuu_0
Description This dataset was generated using the following active learning scheme: 1) candidate structures were relaxed by a partially-trained MTP model, 2) structures for which the MTP had to perform extrapolation were passed to DFT to be re-computed, 3) the MTP was retrained, including the structures that were re-computed with DFT, 4) steps 1-3 were repeated until the MTP no longer extrapolated on any of the original candidate structures. The original candidate structures for this dataset included about 375,000 binary and ternary structures, enumerating all possible unit cells with different symmetries (BCC, FCC, and HCP) and different number of atoms.
Authors Konstantin Gubaev
Evgeny V. Podryabinkin
Gus L.W. Hart
Alexander V. Shapeev
DOI 10.60732/7b56ca82
https://commons.datacite.org/doi.org/10.60732/7b56ca82
https://doi.datacite.org/dois/10.60732%2F7b56ca82
https://doi.org/10.60732/7b56ca82

Cite as: Gubaev, K., Podryabinkin, E. V., Hart, G. L., and Shapeev, A. V. "AlNiTi CMS 2019." ColabFit, 2023. https://doi.org/10.60732/7b56ca82.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Al (29.66%)
Ni (38.25%)
Ti (32.09%)
Number of Configurations 2,684
Number of Atoms 25,067
Links https://gitlab.com/kgubaev/accelerating-high-throughput-searches-for-new-alloys-with-active-learning-data
https://doi.org/10.1016/j.commatsci.2018.09.031
Configuration Sets by Name 1st_stage — Configurations used in the first stage of training
2nd_stage — Configurations used in the second stage of training
Configuration Sets by ID CS_a26ebt2g57et_0
CS_x98wfu88su6y_0
Calculated Properties
ColabFit ID DS_dtjyh96dypuu_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.