NOMAD Summer will start Monday, Sep. 25 after lunch and end on Friday, Sep. 29, with lunch.
MONDAY, SEP 25, 2017 |
12:30 - 13:45 | Registration | Entrance hall, Lise-Meitner-Haus (Newtonstraße 15) |
13:45 – 14:00 | C. Draxl: Welcome Video | Gerthsen |
14:00 – 14:30 | M. Scheffler: A primer to NOMAD Slides Video | Gerthsen |
|
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 - 15:15 | S. Curtarolo: The seek for fingerprints in materials prediction (keynote talk) Slides Video |
Gerthsen |
15:30 - 15:55 | J. Shin: Introduction to the NOMAD Repository Slides Video | Gerthsen |
16:05 - 16:30 | A. Sastre: The NOMAD Archive: metadata and normalization Slides Video | Gerthsen |
16:40 - 17:10 | coffee break | 2'101 |
17:10 - 18:30 | Team: NOMAD Repository & Archive in practice | Computer lab |
18:30 | Reception | Entrance 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 - 09:20 | M. Rampp: Introduction Slides Video | Gerthsen |
09:30 - 10:50 | R. Garcia: Virtual reality tools: overview, demonstrations Slides Video | Gerthsen |
11:00 - 11:30 | coffee break | 2'101 |
11:30 - 13:00 | Team: NOMAD Graphics Toolkit, VR demonstrations Intro slides Handout | Computer lab |
13:00 | Lunch | 2'101 |
|
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 - 15:15 | J. Vibyral: Compressed sensing (keynote talk) Slides Video | New 14'007 |
15:30 - 15:55 | R. Ouyang: Searching for material descriptors by SISSO Slides Video | New 14'007 |
16:00 - 16:25 | L. Ghiringhelli: Introduction to the Analytics Toolkit Slides Video | New 14'007 |
16:30 - 17:00 | coffee break | 2'101 |
17:00 - 18:30 | Team: NOMAD Analytics Toolkit: structure-prediction | Computer lab |
19:00 | Dinner | tba |
|
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 - 09:10 | C. Draxl: Displaying computed scientific results Slides Video | Gerthsen |
09:15 - 09:45 | L. Calvo: How to design an application? Slides Video | Gerthsen |
09:55 - 10:20 | G. Huhs: All about the NOMAD Encyclopedia Slides Video | Gerthsen |
10:20 - 10:50 | coffee break | 2'101 |
10:50 - 11:35 | D. Kranzlmüller: Scientific and Information Visualization - Possibilities and Challenges (keynote talk on "Advanced Graphics") SlidesVideo | Gerthsen |
11:50 - 13:00 | Team: Using NOMAD Encyclopdia & API | Computer lab |
13:00 | Lunch | 2'101 |
|
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 - 15:15 | T. Mueller: Practical applications of Bayesian cluster expansions (keynote talk) Slides Video | Gerthsen |
15:30 - 15:50 | M. Troppenz: Cluster expansion for large parent cells: clathrates as a prototypical example Slides Video | Gerthsen |
16:00 - 16:30 | coffee break | 2'101 |
16:30 - 17:10 | S. Rigamonti, M. Troppenz, A. Hübner: Cluster expansion, ab initio thermodynamics, and cross validation Slides Rigamonti Video Rigamonti Slides Troppenz Video Troppenz Slides Hübner Video Hübner | Gerthsen |
17:10 - 18:30 | Team: Practical session: ClusterX, CELL | Computer lab |
19:00 | Dinner | Il 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 - 09:45 | G. Pilania: Materials property predictions using machine learning: Recent examples and future outlook (keynote talk) Slides Video | Gerthsen |
10:00 - 10:25 | M. Boley: Subgroup discovery Slides Video | Gerthsen |
10:30 - 11:00 | coffee break | 2'101 |
11:00 - 11:25 | A. Ziletti: Insightful crystal classification using deep learning Slides | Gerthsen |
11:30 - 13:00 | Team: Subgroup discovery, structure classification | Computer lab |
13:00 | Lunch | 2'101 |
|
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 - 15:00 | K. Thygesen: Computational screening of materials Slides Video | Gerthsen |
15:15 - 15:35 | M. Strange: Estimating and controling numerical errors on DFT calculations Video | Gerthsen |
15:45 - 15:55 | M. Strange: NOMAD Analytics Toolkit: Error estimation Slides | Gerthsen |
16:00 - 16:30 | coffee break | 2'101 |
16:30 - 16:55 | Steen Lysgaard: Introduction to practical session: The Atomic Simulation Environment (ASE) and genetic algorithms Slides Video | Gerthsen |
17:00 - 18:30 | Team: Practical session: Structure determination with a genetic algorithm | Computer lab |
18:30 | Departure 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 - 09:15 | G. Csanyi: Overview of kernel-based machine learning of atomistic properties Slides Video | Gerthsen |
09:20 - 10:05 | A. v. Lilienfeld: Quantum machine learning (keynote talk) Slides Video | Gerthsen |
10:20 - 11:05 | J. Kermode: On the fly learning of forces Slides Video | Gerthsen |
11:15 - 11:45 | coffee break | 2'101 |
11:45 - 13:00 | Team: Practical session | Computer lab |
13:00 | Lunch | 2'101 |