[IN] Test
Closed this issue · 13 comments
You do not need to put in anything here :)
Just open the issue by clicing the green "Submit new issue" and within 10-15s a message instructing you do upload your files should appear!
Hello @amkrajewski! Please comment below on this issue while attaching a ZIP file with atomic structures (POSCAR/CIFs) to get started! You can put keywords describing it in the body of the comment.
As soon as you do it, your atomic structures will be processed through several tools, described below, and return a neat Markdown report.
pySIPFENNframework, returning (1) array of descriptors (feature vectors) in Numpy.npyandCSVformats you can use for your ML modelling, alongside formation energy predictions.ALIGNNframework, returning (1) results from 7ALIGNNmodels specified here and (2) compressed graph representation files.CHGNetmodel, returning (1) energy prediction for your input, (2)CHGNet-relaxed structures in the same format (POSCAR/CIF) as your input, and (3) energy prediction for the relaxed structures.
👍 [1/3] I found the ZIP file linked in your comment. I will now attempt to download it and validate contents!
👍 [2/3] I received your files and extracted them! Now, I will set up the calculation environment and run: pySIPFENN, CHGNet, and ALIGNN.
You can now have A coffee and wait for results. Obtaining results should take at least a couple of minutes.
👍 [1/3] I found the ZIP file linked in your comment. I will now attempt to download it and validate contents!
👍 [2/3] I received your files and extracted them! Now, I will set up the calculation environment and run: pySIPFENN, CHGNet, and ALIGNN.
You can now have A coffee and wait for results. Obtaining results should take at least a couple of minutes.
👍 [1/3] I found the ZIP file linked in your comment. I will now attempt to download it and validate contents!
👍 [2/3] I received your files and extracted them! Now, I will set up the calculation environment and run: pySIPFENN, CHGNet, and ALIGNN.
You can now have A coffee and wait for results. Obtaining results should take at least a couple of minutes.
👍 [1/3] I found the ZIP file linked in your comment. I will now attempt to download it and validate contents!
👍 [2/3] I received your files and extracted them! Now, I will set up the calculation environment and run: pySIPFENN, CHGNet, and ALIGNN.
You can now have A coffee and wait for results. Obtaining results should take at least a couple of minutes.