66 datasets found

The dataset used for machine learning accelerated discovery of metal-organic frameworks.

The dataset used for machine learning accelerated discovery of transition-metal complexes.

The material database E = {(ˆzI, ˆSI)}M I=1 ∈ E is defined to store the material data.

Physics-constrained data-driven computing is an emerging computational paradigm that allows simulation of complex materials directly based on material database and bypass the...

Steel cantilever beam dataset

The Aluminium Alloys dataset contains phase diagrams of aluminium alloys.

ESOL and FreeSolv datasets used for training and evaluating DG-GCN.

A reinterpretation of the U-Net architecture as a modularized structure was proposed as a solution to scale up the segmentation of such images.

The Open Catalyst 2020 (OC20) dataset is a large-scale dataset for simulating catalyst materials.

The dataset used for training scalable graph foundation models (GFM) for atomistic materials modeling.

The dataset used for training scalable graph foundation models (GFM) for atomistic materials modeling.

The dataset used for training scalable graph foundation models (GFM) for atomistic materials modeling.

The dataset used for training scalable graph foundation models (GFM) for atomistic materials modeling.

The dataset used for training scalable graph foundation models (GFM) for atomistic materials modeling.

The dataset used in this paper for crystal structure generation and validation.

The dataset used for training and testing the CHGNet model, containing energies, forces, stresses, and magnetic moments of inorganic materials.

The Materials Project Trajectory Dataset is a comprehensive collection of DFT calculations on inorganic materials, including energies, forces, stresses, and magnetic moments.

The dataset used in this paper for regression task on atomization energies of molecules.

The polymer dataset is a collection of polymers with varying properties.

The dataset used in the paper is a collection of digital breast tomosynthesis (DBT) stacks with masses inserted in the center of the stack.