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mace Public
Forked from ACEsuit/maceMACE implementation in PyTorch
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staged-recipes Public
Forked from conda-forge/staged-recipesA place to submit conda recipes before they become fully fledged conda-forge feedstocks
Python BSD 3-Clause "New" or "Revised" License UpdatedDec 6, 2023 -
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NNPOps Public
Forked from openmm/NNPOpsHigh-performance operations for neural network potentials
C++ Other UpdatedSep 7, 2022 -
BOTNet-datasets Public
This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
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openmmACEplugin Public
Forked from openmm/openmmexamplepluginAn example of how to write a plugin for OpenMM
C++ UpdatedFeb 23, 2022 -
MTExplainer Public
This is an updated version of the MolecularTransformer of Schwaller et. al.
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openmm Public
Forked from openmm/openmmOpenMM is a toolkit for molecular simulation using high performance GPU code.
C++ UpdatedOct 11, 2021 -
JuLIP.jl Public
Forked from JuliaMolSim/JuLIP.jlJulia Library for Interatomic Potentials
Julia Other UpdatedSep 8, 2021 -
ACE.jl Public
Forked from ACEsuit/ACE.jlApproximation of Symmetric Functions with Polynomials and Spherical Harmonics
Julia UpdatedJun 9, 2021 -
This is a repository containing the code to reproduce the results of the second written asgnment for the MPhil in Scientific Computing.
Python UpdatedMar 4, 2020 -
Wang-Landau Public
quick implementation of the Wang-Landau sampling method to illustrate it's principles
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Normal_frequency_calculator Public
Part II Chemistry Programming Exercise 2
Python UpdatedOct 14, 2018 -
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