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synthetic_coordinates
synthetic_coordinates PublicForked from TUM-DAML/synthetic_coordinates
Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)
Python 1
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18S191
18S191 PublicForked from mitmath/computational-thinking
Course 18.S191 at MIT, Spring 2021 - Introduction to computational thinking with Julia:
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QuantumLab.jl
QuantumLab.jl PublicForked from vonDonnerstein/QuantumLab.jl
A workbench for Quantum Chemistry and Quantum Physics in Julia
Julia 1
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biopandas
biopandas PublicForked from BioPandas/biopandas
Working with molecular structures in pandas DataFrames
Python 1
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csh4lmp
csh4lmp PublicForked from chiang-yuan/csh4lmp
The computational modeling tool for custom atomistic model of calcium-silicate-hydrates (C-S-H)
C++ 1
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deepmd-kit
deepmd-kit PublicForked from deepmodeling/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
C++
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