megnet

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Using megnet for systems having atoms apart from "H", "C", "N", "O", "F"

2

Is there a way to tinker with the code to work for systems with additional atoms like Cl, Br, and S. I am hoping to use MEGNet since it adds...

yudhajitp

Return history of the model using .train_from_graphs

1

Hi, Is it possible to return history of the model during training from the graphs? (train, validations errors)

dembart

Impossible to do classification training (ValueError)

2

Hello! I wanted to train megnet model to classification of structure set (some property is zero or not), so I prepared train data as column with string values 'zero' or...

LuciusV

Bump pandas from 1.4.1 to 1.4.2

1

Bumps [pandas](https://github.com/pandas-dev/pandas) from 1.4.1 to 1.4.2. Release notes Sourced from pandas's releases. Pandas 1.4.2 This is a patch release in the 1.4.x series and includes some regression and bug fixes....

dependabot[bot]

Bump tensorflow from 2.8.0 to 2.9.0

1

Bumps [tensorflow](https://github.com/tensorflow/tensorflow) from 2.8.0 to 2.9.0. Release notes Sourced from tensorflow's releases. TensorFlow 2.9.0 Release 2.9.0 Breaking Changes Due to security issues in TF 2.8, all boosted trees code has...

dependabot[bot]

Bump numpy from 1.22.2 to 1.22.3

1

Bumps [numpy](https://github.com/numpy/numpy) from 1.22.2 to 1.22.3. Release notes Sourced from numpy's releases. v1.22.3 NumPy 1.22.3 Release Notes NumPy 1.22.3 is a maintenance release that fixes bugs discovered after the 1.22.2...

dependabot[bot]

Bump monty from 2022.1.19 to 2022.3.12

1

Bumps [monty](https://github.com/materialsvirtuallab/monty) from 2022.1.19 to 2022.3.12. Release notes Sourced from monty's releases. v2022.3.12 Allow recursive MSON in jsanitize (@​arosen93) Option to use orjson for faster decoding. (@​munrojm) Changelog Sourced from...

dependabot[bot]

Problem with load molecule data from ase

4

I don't understand how I can load data from ase format. I look this tutorial https://github.com/materialsvirtuallab/megnet/blob/master/notebooks/molecule_example.ipynb and have tried to convert the data to xyz files, but this files loaded...

dimka11

Bump pymatgen from 2022.2.10 to 2022.3.7

1

Bumps [pymatgen](https://github.com/materialsproject/pymatgen) from 2022.2.10 to 2022.3.7. Release notes Sourced from pymatgen's releases. v2022.3.7 Add VASP WSWQ file parsing, PR #2439 from @​jmmshn Improve chemical potential diagram plotting, PR #2447 from...

dependabot[bot]

Can MEGNet be made end-to-end differentiable wrt atomic positions of atoms?

8

How hard would it be to change the construction of the local environment graph to be end-to-end differentiable? This would involve the neighbour list function inside pymatgen being refactored to...

CompRhys