The ability to identify the crystal structures of small molecules by visual inspection, given a list of computer-generated low-energy possibilities, has been tested in an experiment conducted at an in

NIAID Data Ecosystem50

A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal Structure Prediction, Produces Ten Diverse Polymorphs

药物多晶型

晶体结构预测

The solid form screening of galunisertib produced many solvates, prompting an extensive investigation into possible risks to the development of the favored monohydrate form. Inspired by crystal struct

NIAID Data Ecosystem40

camd2022.tar.gz

晶体结构预测

材料热稳定性

This dataset is composed of autonomously discovered crystal structures from CAMD. 96640 distinct crystal structures with accompanying formation energy. 26,435 distinct formulas, 1,457 distinct element

NIAID Data Ecosystem50

Minimal Basis Set Hartree–Fock Corrected with Atom-Centered Potentials for Molecular Crystal Modeling and Crystal Structure Prediction

晶体结构预测

电子结构优化

Crystal structure prediction (CSP), determining the experimentally observable structure of a molecular crystal from the molecular diagram, is an important challenge with technologically relevant appli

NIAID Data Ecosystem40