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XRD Agent MP500 database assets
This repository hosts the two MP500 database artifacts used by the Aster XRD Agent identification pipeline.
Files
| Path | Format | Size | SHA-256 |
|---|---|---|---|
databases/MP500.db |
ASE/SQLite structure database | 170,881,024 bytes | 2d48111ef27ffe5a9f2164acb24303cb3aaeda0f547d6489142eb6791f67fb08 |
databases/MP500_xrd_database.pkl |
XMatcher theoretical-peak database | 201,736,857 bytes | 03d2251a4ece1bda693b215eaf95ed61e726275b75bb8113c27b002abf920d58 |
MP500.db contains 100,315 ASE rows. XQueryer maps database entry ID n to
class ID n - 1. MP500_xrd_database.pkl is the precomputed searchable database
used by XMatcher.
Sources
- XQueryer Lightweight: https://github.com/Asterbin/Asterbin-XQueryer-Lightweight
- XMatcher: https://github.com/Asterbin/Asterbin-XMatcher
- XMatcher release assets: https://doi.org/10.6084/m9.figshare.32812985
When these assets support research, cite the related XQueryer paper and the XMatcher project as requested by the upstream authors.
Loading safety
MP500_xrd_database.pkl is a Python pickle. Loading an untrusted pickle can
execute arbitrary code. Only load it from a trusted source after verifying the
SHA-256 checksum above. MP500.db is a SQLite database and should likewise be
treated as external input.
License
The XMatcher software source is MIT-licensed, but that software license does not
by itself establish the redistribution license for the bundled MP500 data. The
upstream data artifacts do not currently expose a single clear license in the
available metadata, so this repository deliberately uses license: other.
Users remain responsible for checking the original data terms and citations.
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