Chemiscope
Chemiscope: interactive structure-property explorer for materials and molecules - Published in JOSS (2020)
Science Score: 67.0%
This score indicates how likely this project is to be science-related based on various indicators:
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○CITATION.cff file
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✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
✓DOI references
Found 5 DOI reference(s) in README -
✓Academic publication links
Links to: joss.theoj.org -
✓Committers with academic emails
4 of 26 committers (15.4%) from academic institutions -
✓Institutional organization owner
Organization lab-cosmo has institutional domain (cosmo.epfl.ch) -
○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (19.1%) to scientific vocabulary
Keywords
Keywords from Contributors
Repository
An interactive structure/property explorer for materials and molecules
Basic Info
- Host: GitHub
- Owner: lab-cosmo
- License: bsd-3-clause
- Language: TypeScript
- Default Branch: main
- Homepage: http://chemiscope.org
- Size: 37.9 MB
Statistics
- Stars: 156
- Watchers: 21
- Forks: 41
- Open Issues: 42
- Releases: 25
Topics
Metadata Files
README.md
Chemiscope: interactive structure-property explorer for materials and molecules
Chemiscope is a graphical tool for the interactive exploration of materials and molecular databases, correlating local and global structural descriptors with the physical properties of the different systems; as well as a library of re-usable components useful to create new interfaces.
Citing chemiscope
Chemiscope is distributed under an open-source license, and you are welcome to use it and incorporate it into your own research and software projects. If you find it useful, we would appreciate a citation to the chemiscope paper:
G. Fraux, R. K. Cersonsky, M. Ceriotti, Chemiscope: Interactive Structure-Property Explorer for Materials and Molecules. Journal of Open Source Software 5 (51), 2117 (2020)
If you incorporate chemiscope components into a software project, a link back to the chemiscope homepage (https://chemiscope.org) is the preferred form of acknowledgement.
Documentation
You may be interested in particular about how to create a visualization of your own dataset.
If you would like to generate a simple chemiscope for your dataset, check one of the many examples.
Getting help for using chemiscope
If you want to get help when using chemiscope either as a JavaScript/TypeScript library inside your own project; or for creating input files for the default visualizer at https://chemiscope.org, you can open a Github issue with your question; or send an email to the developers (you can find these emails on the lab webpage: https://www.epfl.ch/labs/cosmo/people/)
Getting the python package and using chemiscope in Jupyter notebooks
Using chemiscope in a Jupyter notebook should be as easy as
bash
pip install chemiscope
This also allows to generate chemiscope JSON files that can be viewed on http://chemiscope.org
If you need to build and install a development version, you should have all the npm stack installed, and then just run
bash
git clone https://github.com/lab-cosmo/chemiscope
cd chemiscope
pip install .
Getting and running the web app locally
```bash git clone https://github.com/lab-cosmo/chemiscope cd chemiscope npm install npm start
navigate to localhost:8080
```
Building the code to use it in other projects
```bash git clone https://github.com/lab-cosmo/chemiscope cd chemiscope npm install npm run build
Include dist/chemiscope.min.js or dist/molecule-viewer.min.js
in your own web page
```
See [app/] or the documentation for an example of how to create a webpage using chemiscope.
chemiscope.explore option
Chemiscope provides a way to automatically explore datasets, using machine learning representations and dimensionality reduction. For examples and detailed usage, refer to the related documentation.
To use the explore functionality as well as chemiscope.metatomic_featurizer, you'll
need to install the required dependencies with:
bash
pip install chemiscope[explore]
sphinx and sphinx-gallery integration
Chemiscope provides also extensions for sphinx and sphinx-gallery to
include chemiscope viewers within the documentation of a Python package.
See the documentation
for a discussion of the setup and a few examples.
License and contributions
If you are interested in contributing to chemiscope, please have a look at our contribution guidelines
Chemiscope itself is distributed under the 3-Clauses BSD license. By contributing to this repository, you agree to distribute your contributions under the same license.
Owner
- Name: Laboratory of Computational Science and Modeling
- Login: lab-cosmo
- Kind: organization
- Location: EPFL - STI - Institute of Materials
- Website: http://cosmo.epfl.ch
- Twitter: lab_COSMO
- Repositories: 44
- Profile: https://github.com/lab-cosmo
Public repositories for code developed at the L-COSMO
GitHub Events
Total
- Create event: 22
- Release event: 4
- Issues event: 33
- Watch event: 21
- Delete event: 17
- Member event: 1
- Issue comment event: 117
- Push event: 131
- Pull request review comment event: 92
- Pull request review event: 76
- Pull request event: 53
- Fork event: 7
Last Year
- Create event: 22
- Release event: 4
- Issues event: 33
- Watch event: 21
- Delete event: 17
- Member event: 1
- Issue comment event: 117
- Push event: 131
- Pull request review comment event: 92
- Pull request review event: 76
- Pull request event: 53
- Fork event: 7
Committers
Last synced: 7 months ago
Top Committers
| Name | Commits | |
|---|---|---|
| Luthaf | l****f@l****r | 512 |
| Michele Ceriotti | m****i@g****m | 117 |
| Rose Cersonsky | r****y@g****m | 83 |
| Sofiia Chorna | 7****a | 18 |
| Jakub Lála | 6****a | 14 |
| Simon Liétar | s****n@l****t | 11 |
| Rose Cersonsky | r****s@u****u | 8 |
| MaximeScope | 1****e | 5 |
| Andrew Tarzia | a****a@g****m | 3 |
| dependabot[bot] | 4****] | 3 |
| Angelo Rossi | a****i@e****h | 2 |
| Chiheb | 3****m | 2 |
| fgrassel | 3****l | 2 |
| serfg | s****v@g****m | 2 |
| Nataliya Lopanitsyna | 3****o | 2 |
| bsw466 | 4****6 | 1 |
| bernstei | n****n@n****l | 1 |
| Sebastian Ehlert | 2****k | 1 |
| Rubén Laplaza | 3****a | 1 |
| Philip Loche | p****e@p****e | 1 |
| Matthias Kellner | 6****e | 1 |
| Kristen Thyng | k****g@g****m | 1 |
| Daniel S. Katz | d****z@i****g | 1 |
| Matthias Kellner | m****r@m****e | 1 |
| Michele Ceriotti | m****t@e****h | 1 |
| Alexander Goscinski | a****i@p****e | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 6 months ago
All Time
- Total issues: 98
- Total pull requests: 225
- Average time to close issues: 10 months
- Average time to close pull requests: 24 days
- Total issue authors: 25
- Total pull request authors: 17
- Average comments per issue: 2.32
- Average comments per pull request: 1.92
- Merged pull requests: 186
- Bot issues: 0
- Bot pull requests: 4
Past Year
- Issues: 25
- Pull requests: 80
- Average time to close issues: 2 days
- Average time to close pull requests: 3 days
- Issue authors: 10
- Pull request authors: 8
- Average comments per issue: 2.52
- Average comments per pull request: 1.6
- Merged pull requests: 64
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- Luthaf (30)
- ceriottm (13)
- bernstei (10)
- rosecers (7)
- andrewtarzia (5)
- awvwgk (4)
- jakublala (4)
- sandipde (3)
- PicoCentauri (2)
- wonder1245 (2)
- yunjian-hash (2)
- agoscinski (2)
- cbefan (1)
- ThomasWarford (1)
- sachingodishela (1)
Pull Request Authors
- ceriottm (74)
- Luthaf (72)
- sofiia-chorna (34)
- slietar (8)
- rosecers (8)
- andrewtarzia (5)
- dependabot[bot] (4)
- angerossi (4)
- PicoCentauri (2)
- MaximeScope (2)
- bananenpampe (2)
- bernstei (2)
- rlaplaza (2)
- awvwgk (2)
- cbenmahm (1)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 3
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Total downloads:
- npm 42 last-month
- pypi 1,358 last-month
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Total dependent packages: 3
(may contain duplicates) -
Total dependent repositories: 4
(may contain duplicates) - Total versions: 61
- Total maintainers: 4
proxy.golang.org: github.com/lab-cosmo/chemiscope
- Documentation: https://pkg.go.dev/github.com/lab-cosmo/chemiscope#section-documentation
- License: bsd-3-clause
-
Latest release: v0.8.6
published 9 months ago
Rankings
pypi.org: chemiscope
Helpers to work with the chemiscope interactive structure/property explorer for materials and molecules
- Documentation: https://chemiscope.readthedocs.io/
- License: BSD-3-Clause
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Latest release: 0.8.6
published 9 months ago
Rankings
npmjs.org: chemiscope
An interactive structure/property explorer for materials and molecules
- Homepage: https://github.com/lab-cosmo/chemiscope#readme
- License: BSD-3-Clause
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Latest release: 0.5.2
published almost 3 years ago
Rankings
Dependencies
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