NOMAD Summer
A hands-on course on tools for novel-materials discovery
September 25-29, 2017, Berlin

Program

NOMAD Summer will start Monday, Sep. 25 after lunch and end on Friday, Sep. 29, with lunch.

MONDAY, SEP 25, 2017
12:30 - 13:45RegistrationEntrance hall, Lise-Meitner-Haus (Newtonstraße 15)
13:45 – 14:00C. Draxl: Welcome VideoGerthsen
14:00 – 14:30M. Scheffler: A primer to NOMAD Slides VideoGerthsen
 
14:30 – 18:30 Data Repositories
Topics: NOMAD Repository, normalization and code-independent data, NOMAD Archive & API
Team: C. Draxl, M. Scheffler, J. Shin, A. Sastre, L. Pardini
14:30 - 15:15S. Curtarolo: The seek for fingerprints in materials prediction (keynote talk) Slides Video
Gerthsen
15:30 - 15:55J. Shin: Introduction to the NOMAD Repository Slides VideoGerthsen
16:05 - 16:30A. Sastre: The NOMAD Archive: metadata and normalization Slides VideoGerthsen
16:40 - 17:10coffee break2'101
17:10 - 18:30Team: NOMAD Repository & Archive in practiceComputer lab
18:30ReceptionEntrance hall
 
TUESDAY, SEP 26, 2017
9:00 – 13:00 Advanced Graphics
Topics: The NOMAD Advanced Graphics Toolkit (overview), interactive analysis and visualization of complex datasets, virtual-reality (VR) demonstrations
Team: M. Rampp, R. García Hernández, M. Compostella
Keynote: D. Kranzlmüller (-> Wednesday)
09:00 - 09:20M. Rampp: Introduction Slides VideoGerthsen
09:30 - 10:50R. Garcia: Virtual reality tools: overview, demonstrations Slides VideoGerthsen
11:00 - 11:30coffee break2'101
11:30 - 13:00Team: NOMAD Graphics Toolkit, VR demonstrations Intro slides HandoutComputer lab
13:00Lunch2'101
 
14:30 – 18:30 Data Analytics I: Overview and Structure Prediction
Topics: The NOMAD Analytics Toolkit (overview), tutorials
Team: L. Ghiringhelli, E. Ahmetcik, F. Mohamed, D. Tomecka, R. Ouyang
Keynote: J. Vibyral
14:30 - 15:15J. Vibyral: Compressed sensing (keynote talk) Slides VideoNew 14'007
15:30 - 15:55R. Ouyang: Searching for material descriptors by SISSO Slides VideoNew 14'007
16:00 - 16:25L. Ghiringhelli: Introduction to the Analytics Toolkit Slides VideoNew 14'007
16:30 - 17:00coffee break2'101
17:00 - 18:30Team: NOMAD Analytics Toolkit: structure-predictionComputer lab
19:00Dinnertba
 
WEDNESDAY, SEP 27, 2017
9:00 – 13:00 NOMAD Encyclopedia
Topics: Materials search engine (overview & demo), user experience, API, installation, …
Team: G. Huhs, L. Calvo, C. Draxl, L. Pardini
09:00 - 09:10C. Draxl: Displaying computed scientific results Slides VideoGerthsen
09:15 - 09:45L. Calvo: How to design an application? Slides VideoGerthsen
09:55 - 10:20G. Huhs: All about the NOMAD Encyclopedia Slides VideoGerthsen
10:20 - 10:50coffee break2'101
10:50 - 11:35D. Kranzlmüller: Scientific and Information Visualization - Possibilities and Challenges (keynote talk on "Advanced Graphics") SlidesVideoGerthsen
11:50 - 13:00Team: Using NOMAD Encyclopdia & APIComputer lab
13:00Lunch2'101
 
14:30 – 18:30 Data Analytics II: Cluster Expansion & Thermodynamics
Topics: Cluster expansion & ab initio statistical thermodynamics
Team: S. Rigamonti, M. Troppenz, A. Hübner, M. Kuban
Keynote: T. Mueller
14:30 - 15:15T. Mueller: Practical applications of Bayesian cluster expansions (keynote talk) Slides VideoGerthsen
15:30 - 15:50M. Troppenz: Cluster expansion for large parent cells: clathrates as a prototypical example Slides VideoGerthsen
16:00 - 16:30coffee break2'101
16:30 - 17:10S. Rigamonti, M. Troppenz, A. Hübner: Cluster expansion, ab initio thermodynamics, and cross validation Slides Rigamonti Video Rigamonti Slides Troppenz Video Troppenz Slides Hübner Video HübnerGerthsen
17:10 - 18:30Team: Practical session: ClusterX, CELLComputer lab
19:00DinnerIl Mundo
 
THURSDAY, SEP 28, 2017
9:00 – 13:00 Data Analytics III: Materials Properties Prediction
Topics: Subgroup discovery, structure classification with deep learning
Team: A. Ziletti, B. Hoock, M. Boley
Keynote: G. Pilania
09:00 - 09:45G. Pilania: Materials property predictions using machine learning: Recent examples and future outlook (keynote talk) Slides VideoGerthsen
10:00 - 10:25M. Boley: Subgroup discovery Slides VideoGerthsen
10:30 - 11:00coffee break2'101
11:00 - 11:25A. Ziletti: Insightful crystal classification using deep learning SlidesGerthsen
11:30 - 13:00Team: Subgroup discovery, structure classificationComputer lab
13:00Lunch2'101
 
14:30 – 18:30 High-throughput Calculations & Data Quality
Topics: ASE, error bars, …
Team: K. Thygesen, C. Carbogno, M. Strange, X. Liu, Steen Lysgaard
14:30 - 15:00K. Thygesen: Computational screening of materials Slides VideoGerthsen
15:15 - 15:35M. Strange: Estimating and controling numerical errors on DFT calculations VideoGerthsen
15:45 - 15:55M. Strange: NOMAD Analytics Toolkit: Error estimation SlidesGerthsen
16:00 - 16:30coffee break2'101
16:30 - 16:55Steen Lysgaard: Introduction to practical session: The Atomic Simulation Environment (ASE) and genetic algorithms Slides VideoGerthsen
17:00 - 18:30Team: Practical session: Structure determination with a genetic algorithmComputer lab
18:30Departure for social dinner 
 
FRIDAY, SEP 29, 2017
9:00 – 13:00 Data Analytics IV: Kernel Methods
Topics: Machine-learning of forces, SOAP, …
Team: G. Csanyi, A. Fekete, M. Stella
Keynote: A. von Lilienfeld
09:00 - 09:15G. Csanyi: Overview of kernel-based machine learning of atomistic properties Slides VideoGerthsen
09:20 - 10:05A. v. Lilienfeld: Quantum machine learning (keynote talk) Slides VideoGerthsen
10:20 - 11:05J. Kermode: On the fly learning of forces Slides VideoGerthsen
11:15 - 11:45coffee break2'101
11:45 - 13:00Team: Practical sessionComputer lab
13:00Lunch2'101