NSF {{begin_date}}-{{end_date}} Annual Report

Accomplishments
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* What are the major goals of the project?
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In real-world applications, materials are rarely perfect crystals and their properties
depend sensitively on defects, nanoscale structures, interfaces, surfaces and multi-scale
heterogeneities. A major challenge is to gain a greater understanding of how such
"imperfect" materials operate, including on different length and time-scales. In situations
as complicated as this it is essential to validate theories against experiment, and vice versa.
A more tightly coupled partnership between experiment and theory is needed, having its roots
in information theory: the models need to capture all the physics of the problem become more
complicated, while at the same time the information content of experimental data is reduced,
due to lower resolution from finite size effects, defects, the presence of multiple components
with overlapping problems, which yield unreliable and non-unique solutions, a bottleneck to
predictive materials discovery. We will develop novel mathematical approaches to address this
problem. We will study as a test case the nanostructure inverse problem (NIP), a well defined
but generally ill-posed materials inverse problem; however, the methods that we develop will
have much broader applicability in the world of materials discovery.

Goal 1: Develop databases of nanostructure data from model systems
Goal 2: Develop data analytic and stochastic optimization methodologies for robust
nanostructure solutions
Goal 3: Develop software infrastructure for nanostructure modeling that use the databases
and the new methodologies for nanostructure solution
Goal 4: Apply this to real scientific problems

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* What was accomplished under these goals (you must provide information for
at least one of the 4 categories below)?
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- Major Activities (currently worked on projecta):
PDF in the cloud (PDFitc): Development of a web-based service for determining
structures from measured PDFs given known structures in structural databases
xpdTools, xpdAcq, xpdAn, xpdView: Software tools for streaming data analysis
and visualization of diffraction data from the XPD diffractometer at NSLS-II
synchrotron. The tools can also be used to analyze data from other diffraction
beamlines.
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    {{ prum.get('_id') }}| {{ prum.get('name') }}| {{prum.get('lead')}}
    {{ prum.get('description') }}
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        {{ milestone.get("objective") }}
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- Specific Objectives:
PDF in the cloud (PDFitc): Development of a web-based service for determining
structures from measured PDFs given known structures in structural databases

- Significant Results (finished projecta):
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    {{ prum.get('name') }}: {{ prum.get('description') }}
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Key outcomes or Other achievements:
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* What opportunities for training and professional development has the project provided?
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    - Title: {{ opportunity.get('title') }}
    - Location: {{ opportunity.get('meeting_name') }}
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{%- for thesis in defendedTheses %}
    {{thesis}} wrote and successfully defended their thesis.
{% endfor -%}}

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* How have the results been disseminated to communities of interest?
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1. Publications
2. Software releases and deployment of software packages on conda-forge and pypi for ease of installation
3. Presentations at conferences and seminars

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* What do you plan to do during the next reporting period to accomplish the goals?
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Products
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    - {{ publ.get('title') }}
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      {{ publ.get('journal') }}, {{ publ.get('volume') }}, pp. {{ publ.get('pages') }}
      {{ publ.get('month') }}/{{ publ.get('year') }}
      {{ publ.get('doi') }}
{% endfor -%}}

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Participants/Organizations
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What individuals have worked on the project?

Name, Most Senior Project Role, Nearest Person Month Worked
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      email: {{ person.get('email') }}, months on grant this period: {{ person.get("months_on_grant") }}
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What International collaborations have there been?

What other organizations have been involved as partners?/What other collaborators or contacts have been involved?
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    - {{ info["name"] }} ({{ info["institution"] }})
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Impacts
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What is the impact on the development of the principal discipline(s) of the project?

What is the impact on other disciplines?

What is the impact on the development of human resources?

What is the impact on physical resources that form infrastructure?

What is the impact on institutional resources that form infrastructure?

What is the impact on information resources that form infrastructure?

What is the impact on technology transfer?

What is the impact on society beyond science and technology?

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Changes/Problems
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Changes in approach and reason for change

Actual or Anticipated problems or delays and actions or plans to resolve them

Changes that have a significant impact on expenditures

Significant changes in use or care of human subjects

Significant changes in use or care of vertebrate animals

Significant changes in use or care of biohazards{{ newline }}
