Conditional Generative Modeling for Amorphous Multi-Element Materials
收藏Zenodo2025-04-26 更新2026-05-26 收录
下载链接：
https://zenodo.org/doi/10.5281/zenodo.15285136
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资源简介：
"data.zip" : the training dataset. It includes :
"POSCAR-ori": the initial structure
"poscar.zip": 10000 random structures in POSCAR format
"cif.zip": the random structures in CIF format
"train_set_scaled.csv", "test_set_scaled.csv", "val_set_scaled.csv": the standardized PDMs(pair distribution matrices) of the training set, test set, and validation set, respectively
"with_ciftrain.csv", "with_ciftest.csv", "with_cifval.csv" : the training set, test set, and validation set, respectively, which saves both the structure information(CIF) and PDMs.
"train.feather","test.feather", "val.feather": the "feather" format of "with_ciftrain.csv", "with_ciftest.csv", "with_cifval.csv"
"scaler_stats.txt" : the mean values and standard deviations of the training set
"models.zip“ : the trained Cond-CDVAE model checkpoints used for structure generation and evaluation
"apollox.yaml": the configuration YAML file matching the setup used in the paper
提供机构：
Zenodo
创建时间：
2025-04-26
