Harnessing the Materials Project for machine-learning and accelerated discovery

Autor: Ye, W, Chen, C, Dwaraknath, S, Jain, A, Ong, SP, Persson, KA

Publikováno v: MRS Bulletin, vol 43, iss 9
Ye, W; Chen, C; Dwaraknath, S; Jain, A; Ong, SP; & Persson, KA. (2018). Harnessing the Materials Project for machine-learning and accelerated discovery. MRS Bulletin, 43(9), 664-669. doi: 10.1557/mrs.2018.202. Lawrence Berkeley National Laboratory: Retrieved from: http://www.escholarship.org/uc/item/37h612t4

© Copyright Materials Research Society 2018. Improvements in computational resources over the last decade are enabling a new era of computational prediction and design of novel materials. The resulting resources are databases such as the Materials P

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::221be34ea248c5737dc65b9866411bb0
https://escholarship.org/uc/item/37h612t4

Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows

Autor: Mathew, K, Montoya, JH, Faghaninia, A, Dwarakanath, S, Aykol, M, Tang, H, Chu, IH, Smidt, T, Bocklund, B, Horton, M, Dagdelen, J, Wood, B, Liu, ZK, Neaton, J, Ong, SP, Persson, K, Jain, A

Publikováno v: Mathew, K; Montoya, JH; Faghaninia, A; Dwarakanath, S; Aykol, M; Tang, H; et al.(2017). Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows. Computational Materials Science, 139, 140-152. doi: 10.1016/j.commatsci.2017.07.030. UC San Diego: Retrieved from: http://www.escholarship.org/uc/item/32w5w7tm

© 2017 Elsevier B.V. We introduce atomate, an open-source Python framework for computational materials science simulation, analysis, and design with an emphasis on automation and extensibility. Built on top of open source Python packages already in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::1647a78b52e484cc6c3586766c1476d3
https://escholarship.org/uc/item/32w5w7tm

Large scale computational screening and experimental discovery of novel materials for high temperature CO2 capture

Autor: Dunstan, MT, Jain, A, Liu, W, Ong, SP, Liu, T, Lee, J, Persson, KA, Scott, SA, Dennis, JS, Grey, CP

Publikováno v: Energy and Environmental Science, vol 9, iss 4

The implementation of large-scale carbon dioxide capture and storage (CCS) is dependent on finding materials that satisfy several different criteria, the most important being minimising the energy load imposed on the power plant to run the process. T

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______325::59d151e86553a046b416c5c03c14cf79
https://escholarship.org/uc/item/6bn0k328

Design and synthesis of the superionic conductor Na 10 SnP 2 S 12

Autor: Richards, WD, Tsujimura, T, Miara, LJ, Wang, Y, Kim, JC, Ong, SP, Uechi, I, Suzuki, N, Ceder, G

Publikováno v: Richards, WD; Tsujimura, T; Miara, LJ; Wang, Y; Kim, JC; Ong, SP; et al.(2016). Design and synthesis of the superionic conductor Na 10 SnP 2 S 12. Nature Communications, 7. doi: 10.1038/ncomms11009. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/7gw4262j

Sodium-ion batteries are emerging as candidates for large-scale energy storage due to their low cost and the wide variety of cathode materials available. As battery size and adoption in critical applications increases, safety concerns are resurfacing

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______325::82c3c91e608a2ef1b1c82d1262366a73
http://www.escholarship.org/uc/item/7gw4262j

Role of Na+ Interstitials and Dopants in Enhancing the Na+ Conductivity of the Cubic Na3PS4 Superionic Conductor

Autor: Zhu, Z, Chu, IH, Deng, Z, Ong, SP

Publikováno v: Chemistry of Materials, vol 27, iss 24

In this work, we performed a first-principles investigation of the phase stability, dopant formation energy and Na+ conductivity of pristine and doped cubic Na3PS4 (c-Na3PS4). We show that pristine c-Na3PS4 is an extremely poor Na ionic conductor, an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::0a4ce7afec340625edca779968793c38
https://escholarship.org/uc/item/0rh6k0h8