PHYSBO (optimization tools for PHYsics based on Bayesian Optimization )

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

PHYSBO is a Python library for researchers mainly in the materials science field to perform fast and scalable Bayesian optimization based on COMBO (Common Bayesian Optimization). Users can search the candidate with the largest objective function value from candidates listed in advance by using machine learning prediction. PHYSBO can handle a larger amount of data compared with standard implementations such as scikit-learn.

To Detail

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.

To Detail

2DMAT

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

2DMAT is a framework for applying a search algorithm to a direct problem solver to find the optimal solution. In  version 1.0, for solving a direct problem, 2DMAT offers the wrapper of the solver for the total-reflection high-energy positron diffraction (TRHEPD) experiment. As algorithms, it offers the Nelder-Mead method, the grid search method, the Bayesian optimization method, and the replica exchange Monte Carlo method. Users can define original direct problem solvers or the search algorithms.

To Detail

BEEMs

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

BEEMs is a Bayesian optimization tool of Effective Models (BEEMs). In BEEMs, the quantum lattice model solver HΦ is used as a forward problem solver to compute the magnetisation curve based on the given Hamiltonian. The deviation between the obtained magnetisation curve and the target magnetisation curve is used as a cost function, and the Bayesian optimization library PHYSBO is used to propose the next candidate point of the Hamiltonian for searching the minimum cost function

To Detail

Strawberry Fields

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

Python library for the design, simulation, and optimization of continuous-variable quantum optical circuits. It has high-level functions for solving problems including graph and network optimization, machine learning, and chemistry, and can perform training and optimization of quantum programs using the TensorFlow backend.

To Detail

n2p2

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

Software package that implements Behler-Parinello type neural network potential. The package provides tools for training and evaluating potentials based on given structure-energy data. It also provides an interface with LAMMPS for performing molecular dynamics calculations.

To Detail

RuNNer

  • Level of openness 1 ★☆☆
  • Document quality 2 ★★☆

FORTRAN-based software package developed by the Behler Group for implementing Behler-Parinello neural network potentials. Potentials can be constructed, evaluated, and used for molecular dynamics simulations using LAMMPS. The newest generation of neural network potentials that take into account long-range electrostatic interactions are implemented.

To Detail

GASP

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

An application for structure prediction based on the genetic algorithm. This application can predict the structure and composition of stable phase of crystals, molecules, atomic clusters, and so on by using first-principles calculation and molecular dynamics. This application implements interfaces with various programs such as VASP, LAMMPS, MOPAC, GULP, JDFTx, etc, and runs efficiently on parallel computing architectures.

To Detail

MLIP

  • Level of openness 1 ★☆☆
  • Document quality 2 ★★☆

Software package that implements moment tensor potentials. Potentials can be trained and used for molecular dynamics calculations using LAMMPS. Active learning combined with molecular dynamics calculations is also available.

To Detail

COMmon Bayesian Optimization Library (COMBO)

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

COMmon Bayesian Optimization Library (COMBO) is an open source python library for machine learning techniques. COMBO is amenable to large scale problems, because the computational time grows only linearly as the number of candidates increases. Hyperparameters of a prediction model can be automatically learned from data by maximizing type-II likelihood.

To Detail