kaist-amsg/imatgen

image-based generative model for inverse design of solid state materials

imatgen's Issues

Error in read function from ase.io library

I am getting the below error when I try to run the following lines of code

import argparse
from ase.io import read, write
from ase.io import iread
import numpy as np
from ase import Atom, Atoms
parser = argparse.ArgumentParser(description='mapping POSCAR or cif structure into a box image')
parser.add_argument('--input_file', type=str,nargs='+',
help='a file path with the poscar or cif structure')
parser.add_argument('--filetype', type=str,default='cif',
help='filetype : cif,vasp')
parser.add_argument('--nbins', type=int,default=32,
help='number of bins in one dimension')
parser.add_argument('--nproc', type=int,default=1,
help='number of process')
args = parser.parse_args()
inputfile = args.input_file
filetype = args.filetype
print(inputfile)
print(filetype)
atoms = read(inputfile,format = args.filetype, parallel = False)

My command line input is the following
python prog.py --input_file D:\deepak\coding practice\iMatGen-VO_dataset_generated_strctures\VO_dataset\geometries\mp-170_copy1_opt.vasp --file_type vasp --nbins 20 --nproc 1

Include paper reference and link

No usage instructions?

Please add some instructions in the README

About MP subset data

@jhwann
Hi, I'm a master student in Japan.
Thank you for sharing codes and data about the iMatGen.
I'm interested in your research and trying to reproduce the result using Pytorch.

When I'm reading the Supplemental Information, I wonder how to get the MP subset data. Especially, I couldn't understand the two constraints in the following sentence.

we trained iMatGen using the MP subset consisting of
28,242 crystal structures taken from the MP database (up to 5 atom types in the unit cell)
satisfying two constraints as mentioned in the main text to obtain pre-trained model parameters
for IC and MG (without formation energy classification task)

What is the two constraints...?
I think the main paper didn't mention about them. I want to know the details about MP subset.