cdvae
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txie-93
An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
I've made several attempts at setting up the environment, and when I followed these steps, the code ran successfully. I'm sharing this to help others who might encounter similar issues....
1. Could you please explain how to extract data from the outputs of recon, gen and opt tasks? @txie-93 2. How will we control the number of generated structures? example:...
Hi, I plan to submit a PR ultimately, but wanted to get this out there as soon as possible. I had significant problems getting the provided miniconda configuration working correctly....
channels: - pytorch - conda-forge - defaults - pyg dependencies: - ase=3.22 - autopep8 - cpuonly - ipywidgets - jupyterlab - matminer - matplotlib - nglview - pip - pyg=2.0.1...
python cdvae/run.py data=perov expname=perov model.predict_property=True Traceback (most recent call last): File "cdvae/run.py", line 19, in from cdvae.common.utils import log_hyperparameters, PROJECT_ROOT File "/home/liujinde/CSG/cdvae/cdvae/common/utils.py", line 92, in PROJECT_ROOT: Path = Path(get_env("PROJECT_ROOT")) File...
On multiple systems (GPU and CPU), I've tried: 1. Cloning the repository 2. Creating the conda environment (both with the cpu-only yaml and the gpu yaml) 3. Changing .env.template to...
Hi, thanks for the repository. I wanted to use your metrics script to evaluate generated structures from mp_20 dataset. I have the training dataset and the generated dataset both in...
``` | Name | Type | Params ------------------------------------------------------- 0 | encoder | DimeNetPlusPlusWrap | 2.2 M 1 | decoder | GemNetTDecoder | 2.3 M 2 | fc_mu | Linear |...
Error executing job with overrides: ['data=mp_20', 'expname=mp_20'] Traceback (most recent call last): File "/home/scms/lixiaoyi/anaconda3/envs/cdvae/lib/python3.8/site-packages/hydra/_internal/utils.py", line 575, in _locate import_module(mod) File "/home/scms/lixiaoyi/anaconda3/envs/cdvae/lib/python3.8/importlib/__init__.py", line 127, in import_module return _bootstrap._gcd_import(name[level:], package, level) File...
(cdvae) abid@lab3021:~/cdvae$ python cdvae/run.py data=perov expname=perov Bad key "text.kerning_factor" on line 4 in /home/abid/anaconda3/envs/cdvae/lib/python3.8/site-packages/matplotlib/mpl-data/stylelib/_classic_test_patch.mplstyle. You probably need to get an updated matplotlibrc file from https://github.com/matplotlib/matplotlib/blob/v3.1.2/matplotlibrc.template or from the matplotlib source...
