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Alex_MP-20_train

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molecular dynamics
mlip
interatomic potential
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The JWT signature verification failed. Check the signing key and the algorithm.
Error code:   JWTInvalidSignature
Exception:    InvalidSignatureError
Message:      Signature verification failed
Traceback:    Traceback (most recent call last):
                File "/src/libs/libapi/src/libapi/jwt_token.py", line 286, in validate_jwt
                  decoded = jwt.decode(
                      jwt=token,
                  ...<2 lines>...
                      options=options,
                  )
                File "/usr/local/lib/python3.14/site-packages/jwt/api_jwt.py", line 368, in decode
                  decoded = self.decode_complete(
                      jwt,
                  ...<8 lines>...
                      leeway=leeway,
                  )
                File "/usr/local/lib/python3.14/site-packages/jwt/api_jwt.py", line 265, in decode_complete
                  decoded = self._jws.decode_complete(
                      jwt,
                  ...<3 lines>...
                      detached_payload=detached_payload,
                  )
                File "/usr/local/lib/python3.14/site-packages/jwt/api_jws.py", line 270, in decode_complete
                  self._verify_signature(
                  ~~~~~~~~~~~~~~~~~~~~~~^
                      signing_input,
                      ^^^^^^^^^^^^^^
                  ...<4 lines>...
                      options=merged_options,
                      ^^^^^^^^^^^^^^^^^^^^^^^
                  )
                  ^
                File "/usr/local/lib/python3.14/site-packages/jwt/api_jws.py", line 417, in _verify_signature
                  raise InvalidSignatureError("Signature verification failed")
              jwt.exceptions.InvalidSignatureError: Signature verification failed

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Cite this dataset Zeni, C., Pinsler, R., Zügner, D., Fowler, A., Horton, M., Fu, X., Wang, Z., Shysheya, A., Crabbé, J., Ueda, S., Sordillo, R., Sun, L., Smith, J., Nguyen, B., Schulz, H., Lewis, S., Huang, C., Lu, Z., Zhou, Y., Yang, H., Hao, H., Li, J., Yang, C., Li, W., Tomioka, R., and Xie, T. Alex MP-20 train. ColabFit, 2025. https://doi.org/10.60732/8d6afc67

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_uluw9723f2n4_0

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Dataset Name

Alex MP-20 train

Description

The train split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020) datasets. Data has been modified as follows: Exclude structures containing the elements Tc, Pm, or any element with atomic number 84 or higher. Relax structures with DFT using a PBE functional in order to have consistent energies. For the training set, remove any structure with more than 20 atoms inside the unit cell. For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.

Dataset authors

Claudio Zeni, Robert Pinsler, Daniel Zügner, Andrew Fowler, Matthew Horton, Xiang Fu, Zilong Wang, Aliaksandra Shysheya, Jonathan Crabbé, Shoko Ueda, Roberto Sordillo, Lixin Sun, Jake Smith, Bichlien Nguyen, Hannes Schulz, Sarah Lewis, Chin-Wei Huang, Ziheng Lu, Yichi Zhou, Han Yang, Hongxia Hao, Jielan Li, Chunlei Yang, Wenjie Li, Ryota Tomioka, Tian Xie

Publication

https://doi.org/10.1038/s41586-025-08628-5

Original data link

https://github.com/microsoft/mattergen

License

CC-BY-4.0

Number of unique molecular configurations

540162

Number of atoms

5184565

Elements included

Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, Hf, Hg, Ho, I, In, Ir, K, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ni, O, Os, P, Pb, Pd, Pr, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Te, Ti, Tl, Tm, V, W, Y, Yb, Zn, Zr

Properties included

energy above hull, electronic band gap

Usage

  • ds.parquet : Aggregated dataset information.
  • co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
  • cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
  • cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

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