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资源简介：
the data used in CA-CGCNN
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创建时间：
2025-08-26
相关数据集
HABIT - a program for predicting the morphology of molecular crystals
Abstract A FORTRAN program HABIT, which has been developed to aid in morphological predictions of molecular crystals, is described. The program generates a three-dimensional model of the crystal by
Mendeley Data40
SurFF_CoreDataFiles
This file contains the core data files for SurFF, allowing the users to run the SurFF prediction for intermetalic crystals. For more detailed infomation, please refer to the GitHub link provided in th
NIAID Data Ecosystem20
Labeled Synthetic Crystal Material Dataset
Overview The LSCM (Labeled Synthetic Crystal Materials) dataset contains crystal structures generated by CrystaLLM code and labeled with seven pre-trained foundation models. There are a total of 7,88
Zenodo2026-01-03 更新10
Naphthalene crystal shape prediction from molecular dynamics simulations
We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant supersaturation by utilizing a r
DataCite Commons2026-03-12 更新40
AtomNet: (jarvis dft 3d 2021) preprocessing datasets suitable for different tasks
Article title: Physics-informed graph neural network representation learning for crystal property prediction Github: https://github.com/JieCoa/AtomNet_for_inference
Zenodo2026-05-07 更新20
