日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

OPTIMADE API在材料发现、设计和数据交换方面的开发和应用

Evans, Matthew L; Bergsma, Johan; Merkys, Andrius; Andersen, Casper W; Andersson, Oskar B; Beltrán, Daniel; Blokhin, Evgeny; Boland, Tara M; Castañeda Balderas, Rubén; Choudhary, Kamal; Díaz Díaz, Alberto; Domínguez García, Rodrigo; Eckert, Hagen; Eimre, Kristjan; Fuentes Montero, María Elena; Krajewski, Adam M; Mortensen, Jens Jørgen; Nápoles Duarte, José Manuel; Pietryga, Jacob; Qi, Ji; Trejo Carrillo, Felipe de Jesús; 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; Fuentes Cobas, Luis Edmundo; 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

Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions

基于图同构的化学和晶体学描述交叉验证算法

Merkys, Andrius; Vaitkus, Antanas; Grybauskas, Algirdas; Konovalovas, Aleksandras; Quirós, Miguel; Gražulis, Saulius

PLBD: protein-ligand binding database of thermodynamic and kinetic intrinsic parameters

PLBD:蛋白质-配体结合热力学和动力学内在参数数据库

Darius Lingė, Marius Gedgaudas, Andrius Merkys, Vytautas Petrauskas, Antanas Vaitkus, Algirdas Grybauskas, Vaida Paketurytė, Asta Zubrienė, Audrius Zakšauskas, Aurelija Mickevičiūtė, Joana Smirnovienė, Lina Baranauskienė, Edita Čapkauskaitė, Virginija Dudutienė, Ernestas Urniežius, Aleksandras Konov

OPTIMADE, an API for exchanging materials data

OPTIMADE,一个用于交换材料数据的API

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 A; 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

Validation of the Crystallography Open Database using the Crystallographic Information Framework

利用晶体学信息框架验证晶体学开放数据库

Vaitkus, Antanas; Merkys, Andrius; Gražulis, Saulius

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

AiiDA 1.0,一个可扩展的计算基础设施,用于自动化可复现工作流程和数据溯源

Huber, Sebastiaan P; Zoupanos, Spyros; Uhrin, Martin; Talirz, Leopold; Kahle, Leonid; Häuselmann, Rico; Gresch, Dominik; Müller, Tiziano; Yakutovich, Aliaksandr V; Andersen, Casper W; Ramirez, Francisco F; Adorf, Carl S; Gargiulo, Fernando; Kumbhar, Snehal; Passaro, Elsa; Johnston, Conrad; Merkys, Andrius; Cepellotti, Andrea; Mounet, Nicolas; Marzari, Nicola; Kozinsky, Boris; Pizzi, Giovanni

Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database

在晶体学开放数据库中使用 SMILES 字符串描述化学连接性

Quirós, Miguel; Gražulis, Saulius; Girdzijauskaitė, Saulė; Merkys, Andrius; Vaitkus, Antanas

A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD

来自自动化溯源追踪的后验元数据:AiiDA 和 TCOD 的集成

Merkys, Andrius; Mounet, Nicolas; Cepellotti, Andrea; Marzari, Nicola; Gražulis, Saulius; Pizzi, Giovanni

Validation and extraction of molecular-geometry information from small-molecule databases

从小分子数据库中验证和提取分子几何信息

Long, Fei; Nicholls, Robert A; Emsley, Paul; Graǽulis, Saulius; Merkys, Andrius; Vaitkus, Antanas; Murshudov, Garib N

AceDRG: a stereochemical description generator for ligands

AceDRG:配体立体化学描述生成器

Long, Fei; Nicholls, Robert A; Emsley, Paul; Graǽulis, Saulius; Merkys, Andrius; Vaitkus, Antanas; Murshudov, Garib N