XtalOpt

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

An application for prediction of stable and metastable structures from a chemical composition. This application applies the revolutionary algorithm to structure prediction by using various external energy calculators (VASP, GULP, Quantum Espresso, CASTEP).

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Torch

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

An open-source numerical library for machine learning. Various functions related to deep learning based on neural networks are implemented. Users can implement complex network with flexible description, and can try various state-of-the-art methods. This package is used in a number of companies in the world. This package is written by the script language, lua.

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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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CrySPY

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

CrySPY is a crystal structure prediction tool by utilizing first-principles calculations and a classical MD program. Only by inputting chemical composition, crystal structures can be automatically generated and searched. In ver. 0.6.1, random search, Bayesian optimization, and LAQA are available as searching algorithms. CrySPY is interfaced with VASP, Quantum ESPRESSO, and LAMMPS.

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PyTorch

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

An interface package to use Torch (the open-source numerical library for machine learning) from Python. Users can easily implement deep learning based on neural networks, and can use various state-of-the-art methods. This package supports GPGPU parallel computation, and realises high-speed operation. A front-end interface for C++ is also prepared.

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