NOMAD Summer will start Monday, Sep. 25 after lunch and end on Friday, Sep. 29, with lunch.
| MONDAY, SEP 25, 2017 |
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| 12:30 - 13:45 | Registration | |
| 13:45 – 14:00 | C. Draxl: Welcome | |
| 14:00 – 14:30 | M. Scheffler: A primer to NOMAD | |
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| 14:30 – 18:30 Data Repositories |
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| 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) | Gerthsen |
| 15:30 - 16:55 | J. Shin: Introduction to the NOMAD Repository | Gerthsen |
| 16:05 - 16:30 | A. Sastre: The NOMAD Archive: metadata and normalization | 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 |
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| TUESDAY, SEP 26, 2017 |
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| 9:00 – 13:00 NOMAD Encyclopedia |
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| Topics: Materials search engine (overview & demo), user experience, API, installation, … |
| Team: G. Huhs, L. Calvo, C. Draxl, L. Pardini |
| 09:00 - 09:30 | C. Draxl: Displaying computed scientific results | Gerthsen |
| 09:40 - 10:10 | L. Calvo: How to design an application? | Gerthsen |
| 10:20 - 10:50 | G. Huhs: All about the NOMAD Encyclopedia | Gerthsen |
| 11:00 - 11:30 | coffee break | 2'101 |
| 11:30 - 13:00 | Team: Using NOMAD Encyclopdia & API | Computer lab |
| 13:00 - 14:30 | Lunch | 2'101 |
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| 14:30 – 18:30 Data Analytics I: Overview and Structure Prediction |
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| 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) | 14'007 |
| 15:30 - 15:55 | R. Ouyang: Searching for material descriptors by SISSO | 14'007 |
| 16:00 - 16:25 | L. Ghiringhelli: Introduction to the Analytics Toolkit | 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 |
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| WEDNESDAY, SEP 27, 2017 |
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| 9:00 – 13:00 Advanced Graphics |
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| 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 |
| 09:00 - 09:20 | M. Rampp: Introduction | Gerthsen |
| 09:30 - 10:10 | R. Garcia: Virtual reality tools: overview, demonstrations | Gerthsen |
| 10:20 - 10:50 | coffee break | 2'101 |
| 10:50 - 11:35 | D. Kranzlmüller: Scientific and Information Visualization - Possibilities and Challenges (keynote talk) | Gerthsen |
| 11:50 - 13:00 | Team: NOMAD Graphics Toolkit, VR demonstrations | Computer lab |
| 13:00 | Lunch | 2'101 |
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| 14:30 – 18:30 Data Analytics II: Cluster Expansion & Thermodynamics |
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| 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) | Gerthsen |
| 15:30 - 15:50 | M. Troppenz: Cluster expansion for large parent cells: clathrates as a prototypical example | 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 | Gerthsen |
| 17:10 - 18:30 | Team: Practical session: ClusterX, CELL | Computer lab |
| 19:00 | Dinner | Il Mundo |
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| THURSDAY, SEP 28, 2017 |
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| 9:00 – 13:00 Data Analytics III: Materials Properties Prediction |
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| 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) | Gerthsen |
| 10:00 - 10:30 | M. Boley: Subgroup discovery | Gerthsen |
| 10:30 - 11:00 | coffee break | 2'101 |
| 11:00 - 11:30 | A. Ziletti: Insightful crystal classification using deep learning | Gerthsen |
| 11:30 - 13:00 | Team: Subgroup discovery, structure classification | Computer lab |
| 13:00 | Lunch | 2'101 |
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| 14:30 – 18:30 High-throughput Calculations & Data Quality |
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| 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 | Gerthsen |
| 15:15 - 15:45 | M. Strange: Estimating and controling numerical errors on DFT calculations | Gerthsen |
| 15:45 - 16:00 | M. Strange: NOMAD Analytics Toolkit: Error estimation | Gerthsen |
| 16:00 - 16:30 | coffee break | 2'101 |
| 16:30 - 17:00 | Steen Lysgaard: Introduction to practical session: The Atomic Simulation Environment (ASE) and genetic algorithms | Gerthsen |
| 17:00 - 18:30 | Team: Practical session: Structure determination with a genetic algorithm | Computer lab |
| 18:30 | Departure for social dinner | |
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| FRIDAY, SEP 29, 2017 |
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| 9:00 – 13:00 Data Analytics IV: Kernel Methods |
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| 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 | Gerthsen |
| 09:20 - 10:05 | A. v. Lilienfeld: Quantum machine learning (keynote talk) | Gerthsen |
| 10:20 - 11:05 | J. Kermode: On the fly learning of forces | Gerthsen |
| 11:45 - 13:00 | Team: Practical session | Computer lab |
| 13:00 | Lunch | 2'101 |
