摘要
The Joint Automated Repository for Various Integrated Simulations(JARVIS)is an integrated infrastructure to accelerate materials discovery and design using density functional theory(DFT),classical force-fields(FF),and machine learning(ML)techniques.JARVIS is motivated by the Materials Genome Initiative(MGI)principles of developing open-access databases and tools to reduce the cost and development time of materials discovery,optimization,and deployment.
基金
K.C.thanks the computational support from XSEDE computational resources under allocation number TGDMR 190095
Contributions from K.C.were supported by the financial assistance award 70NANB19H117 from the U.S.Department of Commerce,National Institute of Standards and Technology
Contributions by S.M.,K.H.,K.R.,and D.V.were supported by NSF DMREF Grant No.DMR-1629059 and No.DMR-1629346
X.Q.was supported by NSF Grant No.OAC-1835690
A.A.acknowledges partial support by CHiMaD(NIST award#70NANB19H005)
G.P.was supported by the Los Alamos National Laboratory’s Laboratory Directed Research and Development(LDRD)program’s Directed Research(DR)project#20200104DR。
