Zobrazeno 1 - 10
of 48
pro vyhledávání: '"Conduit, Gareth J."'
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Autor:
Evans, Matthew L., Bergsma, Johan, Merkys, Andrius, Andersen, Casper W., Andersson, Oskar B., Beltrán, Daniel, Blokhin, Evgeny, Boland, Tara M., Balderas, Rubén Castañeda, Choudhary, Kamal, Díaz, Alberto Díaz, García, Rodrigo Domínguez, Eckert, Hagen, Eimre, Kristjan, Montero, María Elena Fuentes, Krajewski, Adam M., Mortensen, Jens Jørgen, Duarte, José Manuel Nápoles, Pietryga, Jacob, Qi, Ji, Carrillo, Felipe de Jesús Trejo, Vaitkus, Antanas, Yu, Jusong, Zettel, Adam, de Castro, Pedro Baptista, Carlsson, Johan, Cerqueira, Tiago F. T., Divilov, Simon, Hajiyani, Hamidreza, Hanke, Felix, Jose, Kevin, Oses, Corey, Riebesell, Janosh, Schmidt, Jonathan, Winston, Donald, Xie, Christen, Yang, Xiaoyu, Bonella, Sara, Botti, Silvana, Curtarolo, Stefano, Draxl, Claudia, Cobas, Luis Edmundo Fuentes, Hospital, Adam, Liu, Zi-Kui, Marques, Miguel A. L., Marzari, Nicola, Morris, Andrew J., Ong, Shyue Ping, Orozco, Modesto, Persson, Kristin A., Thygesen, Kristian S., Wolverton, Chris, Scheidgen, Markus, Toher, Cormac, Conduit, Gareth J., Pizzi, Giovanni, Gražulis, Saulius, Rignanese, Gian-Marco, Armiento, Rickard
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical
Externí odkaz:
http://arxiv.org/abs/2402.00572
Publikováno v:
Data-Centric Engineering, 4, e9. (2023)
Development of robust concrete mixes with a lower environmental impact is challenging due to natural variability in constituent materials and a multitude of possible combinations of mix proportions. Making reliable property predictions with machine l
Externí odkaz:
http://arxiv.org/abs/2304.11226
Autor:
Andersen, Casper W., Armiento, Rickard, Blokhin, Evgeny, Conduit, Gareth J., Dwaraknath, Shyam, Evans, Matthew L., Fekete, Ádám, Gopakumar, Abhijith, Gražulis, Saulius, Merkys, Andrius, Mohamed, Fawzi, Oses, Corey, Pizzi, Giovanni, Rignanese, Gian-Marco, Scheidgen, Markus, Talirz, Leopold, Toher, Cormac, Winston, Donald, Aversa, Rossella, Choudhary, Kamal, Colinet, Pauline, Curtarolo, Stefano, Di Stefano, Davide, Draxl, Claudia, Er, Suleyman, Esters, Marco, Fornari, Marco, Giantomassi, Matteo, Govoni, Marco, Hautier, Geoffroy, Hegde, Vinay, Horton, Matthew K., Huck, Patrick, Huhs, Georg, Hummelshøj, Jens, Kariryaa, Ankit, Kozinsky, Boris, Kumbhar, Snehal, Liu, Mohan, Marzari, Nicola, Morris, Andrew J., Mostofi, Arash, Persson, Kristin A., Petretto, Guido, Purcell, Thomas, Ricci, Francesco, Rose, Frisco, Scheffler, Matthias, Speckhard, Daniel, Uhrin, Martin, Vaitkus, Antanas, Villars, Pierre, Waroquiers, David, Wolverton, Chris, Wu, Michael, Yang, Xiaoyu
Publikováno v:
Sci Data 8, 217 (2021)
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specificat
Externí odkaz:
http://arxiv.org/abs/2103.02068
Autor:
Wang, Zhen-Pei, Cox, Brian N., Kuehsamy, Shemuel Joash, Jhon, Mark Hyunpong, Sudre, Olivier, Sridhar, N., Conduit, Gareth J.
Publikováno v:
In Computer-Aided Design February 2024 167
Akademický článek
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Autor:
Rios, Pablo Lopez, Conduit, Gareth J.
Publikováno v:
Phys. Rev. E 99, 063312 (2019)
Standard statistical analysis is unable to provide reliable confidence intervals on expectation values of probability distributions that do not satisfy the conditions of the central limit theorem. We present a regression-based estimator of an arbitra
Externí odkaz:
http://arxiv.org/abs/1903.07684
Publikováno v:
J. Chem. Phys., 150(3):034104, Jan 2019
We develop a formalism to directly evaluate the matrix of force constants within a Quantum Monte Carlo calculation. We utilize the matrix of force constants to accurately relax the positions of atoms in molecules and determine their vibrational modes
Externí odkaz:
http://arxiv.org/abs/1901.04396
Autor:
Drakopoulos, Stavros X., Gholamipour-Shirazi, Azarmidokht, MacDonald, Paul, Parini, Robert C., Reynolds, Carl D., Burnett, David L., Pye, Ben, O’Regan, Kieran B., Wang, Guanmei, Whitehead, Thomas M., Conduit, Gareth J., Cazacu, Alexandru, Kendrick, Emma
Publikováno v:
In Cell Reports Physical Science 22 December 2021 2(12)
Akademický článek
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We develop ultratransferable pseudopotentials for the contact interaction that are 100 times more accurate than contemporary approximations. The pseudopotential offers scattering properties very similar to the contact potential, has a smooth profile
Externí odkaz:
http://arxiv.org/abs/1403.0047