REM

  • Level of openness 3 ★★★
  • Document quality 0 ☆☆☆

An application for adding a function of the replica exchange method to the existing applications for molecular dynamics simulation such as MODYLAS, AMBER, and CHARMM. Without changing original programs of molecular dynamics, the replica exchange method can be implemented easily. This application also shows high performance in massive parallel computing by the K-computer.

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almaBTE

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

An application for calculating thermal transport properties based on the phonon Boltzman equation. This application has its own database for phonon properties of materials, and can utilize it for evaluating heat conductivity and specific heat of crystals, alloys, and heterostructures combining them. Phonon-energy resolved contribution to heat conductivity and specific heat can also be calculated. This application also supports calculation of time-dependent response and steady state analysis.

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HRC Experiment Support Web tools

  • Level of openness 3 ★★★
  • Document quality 1 ★☆☆
This web site provides web tools to support neutron scattering experiments at HRC spectrometer (BL12) in the Material and Lifescience Experimental Facility in J-PARC.
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k-ep

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

Fortran codes for computing the specified k-th eigenvalue and eigenvector for generalized symmetric definite eigenvalue problems. Sylvester’s law of inertia is employed as the fundamental principle in computations, and the sparse direct linear solver (MUMPS) is used in the main routine. By inputting Hamiltonian and its overlap matrices, user can compute electron’s energy and its wave function in the specified k-th energy level.

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EVO

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

An application for structure prediction based on the evolutionary algorithm. From an input of the atomic position in a unit cell and possible elements at each atomic position, this application predicts the stable structure and composition from the first-principles calculation and molecular dynamics in combination with the evolutionary algorithm. This application is written in Python, and uses Quantum ESPRESSO and GULP as an external program.

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CIF2Cell

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

CIF2Cell is a tool to generate a crystal structure part of an input file of first-principles calculation software from crystal structure data file in CIF format. It supports various first-principles calculation codes such as ABINIT, Quantum Espresso, and VASP.

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M2TD

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

This software is for constructing inter-atomic force fields that mostly fit the results of ab-initio calculations, using multi-canonical molecular dynamic simulations. Various potential functions such as silicon, ionic crystal, and water have been pre-installed, and the user’s potential function can also be used. The default ab initio calculation solver is xTAPP and other calculation libraries are also applicable.

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SpM

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

A sparse-modeling tool for computing the spectral function from the imaginary-time Green function. It removes statistical errors in quantum Monte Carlo data, and performs a stable analytical continuation. The obtained spectral function fulfills the non-negativity and the sum rule. The computation is fast and free from tuning parameters.

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EigenKernel

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

A set of routines for real-symmetric dense eigenproblems in supercomputers or massively parallel machines. Both of standard and general eigenproblems are supported. A fast computation is achieved by optimal hybrid solvers among eigenproblem libraries of ELPA, EigenExa and ScaLAPACK. The package includes a mini-appli that can be used in a benchmark test.

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OACIS

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

An open-source framework for execution management of numerical simulation. By registering target simulators, information at the time of execution (parameters, date and time, hostname, version of simulators, etc.) and calculation results are saved automatically on database. Job submission and browse of job status can be performed efficiently from web browsers.

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