dscribe
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SINGROUP
DScribe is a python package for creating machine learning descriptors for atomistic systems.
Seems like there's a bug that hangs computations of SOAP descriptors when the input ASE trajectory snapshots have calculators assigned. Tried with dscribe 1.2.1. ```python for mol in mol_traj: mol.calc=XTB(method="GFN2-xTB")...
Thanks for the awesome software and great documentation. Out of curiosity, I wanted to see how well MBTR could represent a large pure grain boundary system(
It seems like the version in the conda channel is not the lastest version
This is a minor issue but worth addressing. The GCC compiler throws many warnings when compiling the C++ extensions of Dscribe. Some of them are obvious and easy to fix....
Hello, I'm currently analysing a machine learning model of somebody else, that is trained using soap feature vectors. The code generating the feature vector looks something like that: ` soap...
Currently the code has inconsistent handling for changing properties of the descriptor objects. Many of the properties are available through public attributes of the objects, but sometimes changing them after...
Hello, I noticed that ``` der,desc = soap.derivatives(mol,method="analytical",attach=True) ``` is not working (ValueError: Analytical derivatives not currently available when attach=True.). May i ask if there is any plan of implementing...
MBTR
Hi Lauri I want to make MBTR , for all three modes atomic_number, distance and cosine at the same time. Before we used k1, k2 and k3. k1={"geometry": {"function":"atomic_number"}, "grid":...
May I have a question about math operation on the sparse output of the descriptor, please? I would like to do numpy operations on the sparse output. E.g., I want...
Hi, This is probably not an "issue". I want to know if there's a descriptor available in the current version of Dscribe that can recognize each atom (of the same...
