pacemaker

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

Software tool for constructing interatomic potentials based on nonlinear atomic cluster expansion. It requires the user to either prepare a fitting dataset based on pandas and ASE, or it can automatically extract data from VASP calculation results. The obtained potentials can be used for molecular dynamics simulations using LAMMPS, and it also provides the capability to calculate extrapolation grades for on-the-fly active learning.

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PubChem

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

Open Chemistry database that has been in operation since 2004 under the National Institutes of Health (NIH) in the United States. It mainly targets data for small molecules, but information on large molecules such as lipids and peptides are also collected. The database can be accessed via web browser or PUG REST API. The data can be also downloaded from an FTP site.

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Parsec

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

Parsec is a DFT program package based on real space basis and norm-conserving pseudopotential.

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Pomerol

  • Level of openness 3 ★★★
  • Document quality 1 ★☆☆

Pomerol is an app for calculation one- and two-body Green’s function at finite temperatures for the Hubbard-type model based on the full exact diagonalization. Pomerol is written in C++ and supports the hybrid parallelization (MPI+openMP).

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Protein Data Bank (PDB)

  • Level of openness 0 ☆☆☆
  • Document quality 0 ☆☆☆

A structure database for proteins and nuclear acids. Three-dimensional structure data of proteins and nuclear acids (atomic coordinates determined experimentally by X-ray crystal analysis, NMR, etc.) can be downloaded. The data reposited in PDB are in the public domain, and can be accessed by everyone freely.

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PARATEC

  • Level of openness 0 ☆☆☆
  • Document quality 0 ☆☆☆

PARATEC is a parallel DFT program package based on plane-wave basis and norm-conserving pseudopotential.

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