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Filtering by: Data origin simulations Publisher National Institute for Materials Science

Python suites for high-throughput calculations of the ab-initio quantum Monte Carlo methods

Description/Abstract:

The TREXIO files used for the validation tests in the paper entitled TurboGenius: Python suite for high-throughput calculations of ab ini...

Keyword:

Ab initio Quantum Monte Carlo, High-throughput calculations, TurboGenius, and TurboRVB

Resource Type:

Dataset

Data origin:

simulations

Author:

NAKANO, Kosuke, Oto Kohulák, Abhishek Raghav, Michele Casula, and Sandro Sorella

Date Uploaded:

16/11/2023
CPDDB

Description/Abstract:

On Computational Phase Diagram Database, the Gibbs energy functions of the phases are accumulated in a form of TDB (Thermodynamic DataBas...

Keyword:

Phase diagram, CALPHAD, and Computational thermodynamics

Resource Type:

Dataset and Software or Program Code

Data origin:

simulations

Author:

ABE, Taichi, HASHIMOTO, Kiyoshi, GOTO, Yumi, SAWADA, Yukiko, and HIROSE, Kiyomi

Date Uploaded:

25/10/2021

Date Modified:

25/10/2021
Digital-CPDDB

Description/Abstract:

This database includes digitized phase diagram files (PDDB files), which is a new way of representing phase diagrams. This makes it possi...

Keyword:

Phase diagram, CALPHAD, and Computational thermodynamics

Resource Type:

Dataset and Software or Program Code

Data origin:

simulations

Author:

ABE, Taichi, HASHIMOTO, Kiyoshi, GOTO, Yumi, SAWADA, Yukiko, and HIROSE, Kiyomi

Date Uploaded:

25/10/2021

Date Modified:

25/10/2021