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alphafold3-pytorch Public
Forked from lucidrains/alphafold3-pytorchImplementation of Alphafold 3 in Pytorch
Python MIT License UpdatedOct 16, 2024 -
matgl Public
Forked from materialsvirtuallab/matglGraph deep learning library for materials
Python BSD 3-Clause "New" or "Revised" License UpdatedMay 9, 2024 -
gcnn_keras Public
Forked from aimat-lab/gcnn_kerasGraph convolutions in Keras with TensorFlow, PyTorch or Jax.
Jupyter Notebook MIT License UpdatedMay 6, 2024 -
chgnet Public
Forked from CederGroupHub/chgnetPretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Python Other UpdatedMay 6, 2024 -
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ecif Public
Forked from emotionor/ecifExtend Crystallographic Information File
Python MIT License UpdatedApr 11, 2024 -
CGCNN_ZXS Public
Here is an archive of exploratory reproductions of CGCNN.
Python UpdatedDec 31, 2023 -
SuperalloyDigger Public
Forked from MGEdata/SuperalloyDiggerThe functions of superalloyDigger toolkit include batch downloading documents in XML and TXT format from the Elsevier database, locating target sentences from the full text and automatically extrac…
Python MIT License UpdatedOct 16, 2023 -
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pymatgen Public
Forked from materialsproject/pymatgenPython Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …
Python Other UpdatedJul 13, 2023 -
schnetpack Public
Forked from atomistic-machine-learning/schnetpackSchNetPack - Deep Neural Networks for Atomistic Systems
Python Other UpdatedJul 10, 2023 -
megnet Public
Forked from materialsvirtuallab/megnetGraph Networks as a Universal Machine Learning Framework for Molecules and Crystals
Jupyter Notebook BSD 3-Clause "New" or "Revised" License UpdatedApr 27, 2023 -
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CGCNN_tutorial Public
Forked from Diego-2504/CGCNN_tutorialCrystal Graph Convolutional Neural Networks tutorial
Jupyter Notebook UpdatedMar 27, 2023 -
MatDeepLearn Public
Forked from Fung-Lab/MatDeepLearnMatDeepLearn, package for graph neural networks in materials chemistry
Python UpdatedMar 20, 2023 -
GNNAsKernel Public
Forked from LingxiaoShawn/GNNAsKernelSource code for From Stars to Subgraphs (ICLR 2022)
Python MIT License UpdatedNov 22, 2022 -
ALIGNN Public
Forked from ustbliu/alignnAtomistic Line Graph Neural Network
Python Other UpdatedMar 5, 2022 -
cifpal Public
Forked from radi0sus/cifpalTables with selected bond lengths and angles from CIF (Crystallographic Information File)
Python BSD 3-Clause "New" or "Revised" License UpdatedNov 12, 2021 -
CGCNN Public
Forked from txie-93/cgcnnCrystal graph convolutional neural networks for predicting material properties.
Python MIT License UpdatedSep 6, 2021 -
chemprop Public
Forked from ustbliu/chempropMessage Passing Neural Networks for Molecule Property Prediction
Python MIT License UpdatedNov 14, 2020 -
SchNet Public
Forked from atomistic-machine-learning/SchNetSchNet - a deep learning architecture for quantum chemistry
Python MIT License UpdatedSep 4, 2018 -
vasp2cif Public
Forked from egplar/vasp2cifA program that converts VASP POSCAR files to crystallographic information file format (CIF)
Python Apache License 2.0 UpdatedAug 23, 2013
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