xiaowangfeng

hello, i have finished the pre of deeph-E3 ,now i want to plot the figure like the paper ,but i don't know how to plot the dft ,can you tell...

i met the problem which i trained 100 data(all 575 ) ,the train loss is 0, can you meet the problem

how much time do we need in 1_DFT_calculation

1

i'm running in super computer, but it is so slowly . i want to know how much time do we need? thanks

failure when i run the process

5

it processed the error.log [stdout of cmd "/data/home/scv7f2x/run/julia-1.6.6/bin/julia /data/home/scv7f2x/.conda/envs/dl/lib/python3.9/site-packages/deeph/preprocess/openmx_get_data.jl --input_dir /data/run01/scv7f2x/software-scv7f2x/DeepH-pack/example/work_dir/dataset/raw/0 --output_dir /data/run01/scv7f2x/software-scv7f2x/DeepH-pack/example/work_dir/dataset/processed/0 --save_overlap false"]: [stderr of cmd "/data/home/scv7f2x/run/julia-1.6.6/bin/julia /data/home/scv7f2x/.conda/envs/dl/lib/python3.9/site-packages/deeph/preprocess/openmx_get_data.jl --input_dir /data/run01/scv7f2x/software-scv7f2x/DeepH-pack/example/work_dir/dataset/raw/0 --output_dir /data/run01/scv7f2x/software-scv7f2x/DeepH-pack/example/work_dir/dataset/processed/0 --save_overlap false"]: ERROR: LoadError: AssertionError: DeepH-pack...

How to open the .json file in python

1

when i want to visualize materials_Li_Fe_V.json，i don’t know how to do Is there a package or code that can help me do this

ModuleNotFoundError: No module named 'pymatgen.plotting'

6

how to solve the question， I want to visualize .cif file.

when is the code of the deepH-2 coming out

2

hello, I read the paper about DeepH、Deeph-E3、DeepH-2，I want to realize the deepH-2, but i dont't get the link about the code. Could you tell me when is the code of...

struct = Structure.from_dict(entry["structure"]) # Pymatgen structure KeyError: 'structure'

1

when i want to run make_cifs.py it will have the errors. how to solve it import os import json from pymatgen.core import Structure # ------Settings------# struct_json_path = "qmof.json" # path...

Fail to realize it

1

I am sorry to bother you again. when i try to realize it again, but it fail this is my package: alignn 2024.5.27 annotated-types 0.7.0 ase 3.23.0 certifi 2024.6.2 charset-normalizer...

AttributeError: module 'profile' has no attribute 'run'

7

Hello,pro , I use the git clone https://github.com/usnistgov/alignn cd alignn python -m pip install -e . to install the alignn but when i run train_alignn.py --root_dir "alignn/examples/sample_data" --config "alignn/examples/sample_data/config_example.json" --output_dir=tem...