MP-20
Datasets
All datasets matching “MP-20”mp20mp20
MP-20
Dataset Description
MP-20 is derived from the Materials Project database (Jain et al., 2013) and contains approximately 45,000 common inorganic materials. It covers most experimentally known materials with no more than 20 atoms in the unit cell. The data includes elemental compositions, CIF structures, space groups, formation energies per atom, DFT band gaps, bulk moduli, and magnetic densities.
Source paper: A. Jain et al., Commentary: The Materials Project:… See the full description on the dataset page: https://huggingface.co/datasets/OneScience-Group/mp20.mp20_partMP20_ADiT
All-atom Diffusion Transformers - MP20 dataset
MP20 dataset from the paper "All-atom Diffusion Transformers: Unified generative modelling of molecules and materials", by Chaitanya K. Joshi, Xiang Fu, Yi-Lun Liao, Vahe Gharakhanyan, Benjamin Kurt Miller, Anuroop Sriram*, and Zachary W. Ulissi* from FAIR Chemistry at Meta (* Joint last author).
Original data source: https://github.com/txie-93/cdvae (Adapted from Materials Project)
GitHub:… See the full description on the dataset page: https://huggingface.co/datasets/chaitjo/MP20_ADiT.mp-20The dataset is created with this pipeline:
git clone https://github.com/microsoft/mattergen.git
cd mattergen
git lfs pull -I data-release/mp-20/ --exclude=""
unzip data-release/mp-20/mp_20.zip -d datasets
import pandas as pd
from tqdm.auto import tqdm
from pymatgen.io.cif import CifParser
from datasets import DatasetDict, Dataset
train_path = "./datasets/mp_20/train.csv"
valid_path = "./datasets/mp_20/val.csv"
test_path = "./datasets/mp_20/test.csv"
train_df = pd.read_csv(train_path)… See the full description on the dataset page: https://huggingface.co/datasets/xpanceo-team/mp-20.mp_20_pxrdnet