chemistry
biology
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confdata:
  coords: coords
  total_int_energy: total_int_energy
data_cls: ClusterData
kwargs:
  max_n_confs: 20
meta_fp: /mnt/bn/byteff-dev-large/users/zhengtianze/byteff_v2/meta.txt
moldata: {}
save_dir: /root/byteff2-community/byteff2/valid_data
shards: 1
timestamp: '25_11_14_11_41_09'