Chem3D

  • Level of openness 0 ☆☆☆
  • Document quality 2 ★★☆

A payware for modeling and visualizing molecules. This software includes a standard editor, ChemDraw, and can perform modeling from chemical structural formula. It implements structure optimization and molecular dynamics by molecular mechanics, and provides useful GUIs for MOPAC, Jaguar, GAMESS, and Gaussian. It can also perform spectroscopy analysis. It is included in high-end packages such as ChemBioOffice and ChemOffice.

To Detail

ChemSpider

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

ChemSpider is a free chemical structure database that provides fast access to over 100 million structures, properties, and related information, and is operated by the Royal Society of Chemistry.

By integrating and linking compounds from hundreds of high-quality data sources, ChemSpider makes it easy to find chemical data from diverse data sources that are freely available for online searching. Users can also add and manage data in a wikipedia-like fashion. Meanwhile, manual curation by the Royal Society of Chemistry continuously improves data quality.

To Detail

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.

To Detail

Cirq

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

A Python framework for easy creation, manipulation and optimization of quantum algorithms for NISQ (Noisy Intermediate Scale Quantum Computer). A simulator for the quantum processor in the Xmon architecture provided by Google has also been supported.

To Detail

CLUPAN

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

Program libraries for alloy modeling analysis using a cluster expansion method. Energy of alloy systems evaluated by other electronic state calculation libraries is used as an input, and atomic configuration effects are evaluated with the accuracy of a first principles calculation. Ground state structures, evaluation of thermodynamic quantities, equilibrium diagrams, disordering by temperature, etc. can be calculated with high accuracy.

To Detail

ComDMFT

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

ComDMFT is a massively parallel computational package to study the electronic structure of correlated-electron systems. Users can perform a parameter-free method based on ab initio linearized quasiparticle self-consistent GW (LQSGW) and dynamical mean field theory (DMFT).

 

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

CONQUEST

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

CONQUEST is a linear-scaling DFT (Density Functional Theory) code based on the density matrix minimization method. Since its computational cost, for both memory and computational costs, is only proportional to the number of atoms N of the target systems, the code can employ structure optimization or molecular dynamics on very large-scale systems, including more than hundreds of thousands of atoms. It also has high parallel efficiency and is suitable for massively parallel calculations.

To Detail

CP2K

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

An open-source first-principles calculation library for pseudopotential and all-electron calculations. One of or a mixture of Gaussian and plane wave basis sets can be used. A lot of the development focuses on massively parallel calculations and linear scaling. The user can choose various calculation methods including density functional theory and Hartree-Fock.

To Detail

CPMD

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

An open-source application for first-principles molecular dynamics simulation based on pseudo-potential and plane-wave basis set. This application enables accurate molecular dynamics by density functional theory and Car-Parrinello method. It also supports structure optimization, Born-Oppenheimer molecular dynamics, path-integral molecular dynamics, calculation of response functions, the QM/MM method, and excited-state calculation.

To Detail