LibTetraBZ

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

Libtetrabz is a library which perform efficiently the Brillouin-zone integration in the electronic structure calculation in a solid by using the tetrahedron method.

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TC++

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

TC++ is open-source software for ab initio calculations using the transcorrelated (TC) method. In TC++, users can take account of electron correlations in a Jastrow correlation factor based on the TC method. Electronic structures obtained by Quantum ESPRESSO can be used as an initial state of TC++.

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OQMD: The Open Quantum Materials Database

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

A database for thermodynamic properties and crystal structures calculated based on the density functional theory by a research group in Northwestern University. OQMD provides over one million data generated by using not only experimental crystal structures provided by ICSD but also those obtained by calculations. Users can search data in OQMD by using Python API.

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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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Quimb

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

Easy-to-use and fast Python library for simulation of quantum information and quantum many-body systems. It provides Tensor module for tensor network simulations and Matrix module for “exact” quantum simulations.

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TurboGenius

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

Python wrapper to manage jobs for the ab initio Monte Carlo package TurboRVB. By combining with a workflow management application, TurboWorkflows,  users can perform high-throughput calculations based on TurboRVB.

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AFLOW (Automatic-FLOW)

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

A highly efficient framework for crystal structure exploration and property prediction dedicated to material science calculations. This application can automate the setup, execution, and analysis of the results of calculations based primarily on the density functional theory. It provides data on more than millions of crystal structures and can be used for high throughput calculations for material exploration. It also interfaces with various DFT codes (VASP, Quantum ESPRESSO, etc.).

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AlphaFold

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

An AI system for predicting protein conformation. It is possible to predict the three-dimensional structure (folding structure) of a protein from its primary sequence (amino acid sequence). It learns hundreds of thousands of protein structure databases and uses DeepMind-based deep learning techniques to predict the conformation of new proteins from their amino acid sequences.

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SeeK-path

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

A tool for generating wavevector paths in band calculations of solids. It identifies high-symmetry points in reciprocal space based on the symmetry of the crystal and provides a standardized “path” connecting them. It supports various crystal structure formats (such as POSCAR and CIF) and is compatible with many electronic structure calculation software (e.g., VASP, Quantum ESPRESSO, ABINIT). A web-based interface is also available.

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ABINIT-MP

  • Level of openness 2 ★★☆
  • Document quality 2 ★★☆
An application for quantum chemical calculation based on the fragment molecular orbital (FMO) method. This application can perform fast quantum chemical calculation of large molecules such as biopolymers, and includes graphical user interface (GUI) to help input-data preparation and analysis of simulation results. It also supports parallel computing from small clusters to massive parallel computers such as the Supercomputer Fugaku.
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